3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual 3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual Results from an EMSL Arrows Calculation
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The id(s) for emsiles = CC(F)F theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{0} are: 78537
Use id=% instead of esmiles to print other entries.
mformula = C2F2H4
iupac = 1,1-difluoroethane
PubChem = 6368
PubChem LCSS = 6368
cas = 75-37-6
synonyms = 1,1-DIFLUOROETHANE; 75-37-6; Difluoroethane; Ethylidene fluoride; Ethane, 1,1-difluoro-; Ethylidene difluoride; HFC-152a; Freon 152a; Propellant 152a; Halocarbon 152A; Refrigerant 152a; Genetron 152a; Algofrene type 67; Genetron 100; HFC 152a; Dymel 152A; Dymel 152; Hydrofluorocarbon 152a; R 152a; FC 152a; 1,1-Difluoro-ethane; 0B1U8K2ME0; Ethylene fluoride; Fluorocarbon 152a; CCRIS 8974; 1, 1-Difluoroethane; HSDB 5205; EINECS 200-866-1; BRN 1696900; UNII-0B1U8K2ME0; R-152a; CH3CHF2; 1,1-bis(fluoranyl)ethane; EC 200-866-1; R152a; DIFLUOROETHANE [MART.]; CHEMBL325493; 1,1-Difluoroethane, >=98%; DTXSID0024050; 1,1-DIFLUOROETHANE [HSDB]; MFCD00000449; AKOS006221650; HYDROFLUOROCARBON 152A [INCI]; UN 1030; A838393; Q161285; 25497-28-3
Search Links to Other Online Resources (may not be available):
- Google Structure Search
- EPA CompTox Database
- Chemical Entities of Biological Interest (ChEBI)
- NIH ChemIDplus - A TOXNET DATABASE
- The Human Metabolome Database (HMDB)
- OECD eChemPortal
- Google Scholar
+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 78537
NWOutput = Link to NWChem Output (download)
Datafiles:
density.cube-840164-2023-10-6-12:37:1 (download)
homo-restricted.cube-840164-2023-10-6-12:37:1 (download)
lumo-restricted.cube-840164-2023-10-6-12:37:1 (download)
image_resset: api/image_reset/78537
Calculation performed by Eric Bylaska - arrow15.emsl.pnl.gov
Numbers of cpus used for calculation = 32
Calculation walltime = 4763.100000 seconds (0 days 1 hours 19 minutes 23 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 78537
iupac = 1,1-difluoroethane
mformula = C2F2H4
inchi = InChI=1S/C2H4F2/c1-2(3)4/h2H,1H3
inchikey = NPNPZTNLOVBDOC-UHFFFAOYSA-N
esmiles = CC(F)F theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{0}
calculation_type = ov
theory = pspw4
xc = pbe
basis = 100.0 Ry
charge,mult = 0 1
energy = -62.174222 Hartrees
enthalpy correct.= 0.065937 Hartrees
entropy = 65.048 cal/mol-K
solvation energy = 0.000 kcal/mol solvation_type = None
Sitkoff cavity dispersion = 1.859 kcal/mol
Honig cavity dispersion = 4.993 kcal/mol
ASA solvent accesible surface area = 199.716 Angstrom2
ASA solvent accesible volume = 182.630 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 8
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 C2 1.49392
2 Stretch C1 H5 1.08102
3 Stretch C1 H6 1.08041
4 Stretch C1 H7 1.08041
5 Stretch C2 F3 1.38229
6 Stretch C2 F4 1.38371
7 Stretch C2 H8 1.08489
8 Bend C2 C1 H5 109.34673
9 Bend C2 C1 H6 109.67732
10 Bend C2 C1 H7 110.40374
11 Bend H5 C1 H6 109.09398
12 Bend H5 C1 H7 108.83104
13 Bend H6 C1 H7 109.46395
14 Bend C1 C2 F3 109.85905
15 Bend C1 C2 F4 111.10732
16 Bend C1 C2 H8 114.55012
17 Bend F3 C2 F4 106.46764
18 Bend F3 C2 H8 107.32132
19 Bend F4 C2 H8 107.14917
20 Dihedral F3 C2 C1 H5 58.60917
21 Dihedral F3 C2 C1 H6 -60.97863
22 Dihedral F3 C2 C1 H7 178.31846
23 Dihedral F4 C2 C1 H5 176.15751
24 Dihedral F4 C2 C1 H6 56.56971
25 Dihedral F4 C2 C1 H7 -64.13320
26 Dihedral H5 C1 C2 H8 -62.25474
27 Dihedral H6 C1 C2 H8 178.15746
28 Dihedral H7 C1 C2 H8 57.45455
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 78537
iupac = 1,1-difluoroethane
mformula = C2F2H4
InChI = InChI=1S/C2H4F2/c1-2(3)4/h2H,1H3
smiles = CC(F)F
esmiles = CC(F)F theory{pspw4} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{0}
theory = pspw4
xc = pbe
basis = 100.0 Ry
charge = 0
mult = 1
solvation_type = None
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
-- -- -- - 0.87 eV
--- -- ---
---------- LUMO= -0.63 eV
HOMO= -8.09 eV ++++++++++
++++++++++
++++ ++++
++++++++++
++++++++++
++++++++++
++++ ++++
++++++++++
++++++++++
++++++++++
-31.09 eV ++++++++++
spin eig occ ---------------------------- restricted -8.09 2.00 restricted -9.11 2.00 restricted -9.60 2.00 restricted -9.60 2.00 restricted -10.25 2.00 restricted -10.58 2.00 restricted -12.22 2.00 restricted -13.33 2.00 restricted -13.51 2.00 restricted -16.06 2.00 restricted -19.37 2.00 restricted -29.62 2.00 restricted -31.09 2.00 restricted 0.87 0.00 restricted 0.76 0.00 restricted 0.67 0.00 restricted 0.58 0.00 restricted 0.40 0.00 restricted 0.31 0.00 restricted 0.08 0.00 restricted -0.63 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 24 Total number of negative frequencies = 0 Number of lowest frequencies = 1 (frequency threshold = 500 ) Exact dos norm = 18.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 18.00 1.00 18.00 50.00 18.00 1.00 18.00 100.00 18.00 1.00 18.00 Generating IR Spectra Writing vibrational density of states (DOS) to vdos.dat Writing model vibrational density of states (DOS_FIXED) to vdos-model.dat Writing IR spectra to irdos.dat Temperature= 298.15 zero-point correction to energy = 38.453 kcal/mol ( 0.061279) vibrational contribution to enthalpy correction = 39.007 kcal/mol ( 0.062162) vibrational contribution to Entropy = 2.458 cal/mol-k hindered rotor enthalpy correction = 0.000 kcal/mol ( 0.000000) hindered rotor entropy correction = 0.000 cal/mol-k
DOS sigma = 10.000000
- vibrational DOS enthalpy correction = 0.062162 kcal/mol ( 39.007 kcal/mol)
- model vibrational DOS enthalpy correction = 0.062159 kcal/mol ( 39.006 kcal/mol)
- vibrational DOS Entropy = 0.000004 ( 2.460 cal/mol-k)
- model vibrational DOS Entropy = 0.000004 ( 2.458 cal/mol-k)
- original gas Energy = -62.174222 (-39014.913 kcal/mol)
- original gas Enthalpy = -62.108285 (-38973.537 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -62.108284 (-38973.536 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -62.108287 (-38973.538 kcal/mol, delta= -0.001)
- original gas Entropy = 0.000104 ( 65.048 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000104 ( 65.050 cal/mol-k,delta= 0.002)
- model DOS gas Entropy = 0.000104 ( 65.048 cal/mol-k,delta= 0.000)
- original gas Free Energy = -62.139191 (-38992.931 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -62.139191 (-38992.931 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -62.139193 (-38992.932 kcal/mol, delta= -0.001)
- original sol Free Energy = -62.139191 (-38992.931 kcal/mol)
- unadjusted DOS sol Free Energy = -62.139191 (-38992.931 kcal/mol)
- model DOS sol Free Energy = -62.139193 (-38992.932 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.062174 kcal/mol ( 39.015 kcal/mol)
- model vibrational DOS enthalpy correction = 0.062174 kcal/mol ( 39.015 kcal/mol)
- vibrational DOS Entropy = 0.000004 ( 2.503 cal/mol-k)
- model vibrational DOS Entropy = 0.000004 ( 2.503 cal/mol-k)
- original gas Energy = -62.174222 (-39014.913 kcal/mol)
- original gas Enthalpy = -62.108285 (-38973.537 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -62.108272 (-38973.529 kcal/mol, delta= 0.008)
- model DOS gas Enthalpy = -62.108272 (-38973.529 kcal/mol, delta= 0.008)
- original gas Entropy = 0.000104 ( 65.048 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000104 ( 65.094 cal/mol-k,delta= 0.046)
- model DOS gas Entropy = 0.000104 ( 65.094 cal/mol-k,delta= 0.046)
- original gas Free Energy = -62.139191 (-38992.931 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -62.139200 (-38992.937 kcal/mol, delta= -0.006)
- model DOS gas Free Energy = -62.139200 (-38992.937 kcal/mol, delta= -0.006)
- original sol Free Energy = -62.139191 (-38992.931 kcal/mol)
- unadjusted DOS sol Free Energy = -62.139200 (-38992.937 kcal/mol)
- model DOS sol Free Energy = -62.139200 (-38992.937 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.062211 kcal/mol ( 39.038 kcal/mol)
- model vibrational DOS enthalpy correction = 0.062211 kcal/mol ( 39.038 kcal/mol)
- vibrational DOS Entropy = 0.000004 ( 2.647 cal/mol-k)
- model vibrational DOS Entropy = 0.000004 ( 2.647 cal/mol-k)
- original gas Energy = -62.174222 (-39014.913 kcal/mol)
- original gas Enthalpy = -62.108285 (-38973.537 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -62.108235 (-38973.506 kcal/mol, delta= 0.031)
- model DOS gas Enthalpy = -62.108235 (-38973.506 kcal/mol, delta= 0.031)
- original gas Entropy = 0.000104 ( 65.048 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000104 ( 65.238 cal/mol-k,delta= 0.190)
- model DOS gas Entropy = 0.000104 ( 65.238 cal/mol-k,delta= 0.190)
- original gas Free Energy = -62.139191 (-38992.931 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -62.139232 (-38992.956 kcal/mol, delta= -0.025)
- model DOS gas Free Energy = -62.139232 (-38992.956 kcal/mol, delta= -0.025)
- original sol Free Energy = -62.139191 (-38992.931 kcal/mol)
- unadjusted DOS sol Free Energy = -62.139232 (-38992.956 kcal/mol)
- model DOS sol Free Energy = -62.139232 (-38992.956 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.091
2 -0.000 1.100
3 -0.000 0.815
4 0.000 0.310
5 0.000 2.051
6 0.000 0.379
7 469.370 0.753
8 568.560 4.426
9 617.420 2.536
10 722.410 4.286
11 891.910 9.688
12 932.840 63.555
13 1101.260 45.133
14 1144.220 29.827
15 1156.580 27.636
16 1364.450 19.861
17 1416.010 4.935
18 1426.000 7.470
19 1460.000 2.547
20 1473.480 1.326
21 2937.800 0.908
22 3034.620 9.258
23 3089.710 0.801
24 3104.500 0.308
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = NPNPZTNLOVBDOC-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
17024 -20.531 -18.485 -16.854 0.000 -16.854 AB + C --> AC + B "CC(F)F theory{pspw4} + [OH-] theory{pspw4} --> CC(O)F theory{pspw4} + [F-] theory{pspw4}"
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KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
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