Experimental data for CF3CH2F (1,1,1,2-tetrafluoroethane)
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INChI |
INChIKey |
SMILES |
IUPAC name |
InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2 |
LVGUZGTVOIAKKC-UHFFFAOYSA-N |
FCC(F)(F)F |
|
State |
Conformation |
1A' |
CS |
Enthalpy of formation (Hfg),
Entropy,
Integrated heat capacity (0 K to 298.15 K) (HH),
Heat Capacity (Cp)
Property |
Value |
Uncertainty |
units |
Reference |
Comment |
Information can also be found for this species in the
NIST Chemistry Webbook
Vibrational levels (cm-1)
Mode Number |
Symmetry |
Frequency |
Intensity |
Comment |
Description |
Fundamental(cm-1) |
Harmonic(cm-1) |
Reference |
(km mol-1) |
unc. |
Reference |
Calculated vibrational frequencies for
CF
3CH
2F (1,1,1,2-tetrafluoroethane).
Geometric Data
Point Group Cs
Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description |
Value |
unc. |
Connectivity |
Reference |
Comment |
Atom 1 |
Atom 2 |
Atom 3 |
Atom 4 |
Cartesians
Atom - Atom Distances
Distances in Å
Calculated geometries
for CF
3CH
2F (1,1,1,2-tetrafluoroethane).
Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type |
Count |
C-C |
1 |
C-F |
4 |
H-C |
2 |
Connectivity
Atom 1 |
Atom 2 |
C1 |
C2 |
C1 |
F3 |
C1 |
F4 |
C1 |
F5 |
C2 |
F6 |
C2 |
H7 |
C2 |
H8 |
Electronic energy levels (cm-1)
Energy (cm-1) |
Degeneracy |
reference |
description |
0 |
1 |
|
1A' |
Dipole, Quadrupole and Polarizability
Electric dipole moment
State |
Config |
State description |
Conf description |
Exp. min. |
Dipole (Debye) |
Reference |
comment |
Point Group |
Components |
x |
y |
z |
total |
dipole |
quadrupole |
1 |
1 |
1A' |
Cs |
True |
|
|
|
2.058 |
1991Mey/Mor:3860 |
± 0.010 |
Cs |
2 |
3 |
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for
CF
3CH
2F (1,1,1,2-tetrafluoroethane).
Electric quadrupole moment
State |
Config |
State description |
Conf description |
Exp. min. |
Quadrupole (D Å) |
Reference |
comment |
Point Group |
Components |
xx |
yy |
zz |
dipole |
quadrupole |
1 |
1 |
1A' |
Cs |
True |
|
|
|
|
|
Cs |
2 |
3 |
Calculated electric quadrupole moments for
CF
3CH
2F (1,1,1,2-tetrafluoroethane).
Electric dipole polarizability (Å3)
Calculated electric dipole polarizability for
CF
3CH
2F (1,1,1,2-tetrafluoroethane).
References
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squib |
reference |
DOI |
1991Mey/Mor:3860 |
CW Meyer, G Morrison "Dipole Moments of Seven Partially Halogenated Ethane Refrigerants" J. Phys. Chem. 1991, 95, 3860-3866 |
10.1021/j100162a077 |
2015Tha/Wu:144302 |
AJ Thakkar, T Wu "How well do static electronic dipole polarizabilities from gas-phase experiments compare with density functional and MP2 computations?" J. Chem. Phys. 143, 144302 (2015) |
10.1063/1.4932594 |
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