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All results from a given calculation for CHF2CHF2 (1,1,2,2-tetrafluoroethane)

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-475.872765
Energy at 298.15K-475.876803
HF Energy-474.672583
Nuclear repulsion energy267.926094
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Ag 3145 2970 0.00      
2 Ag 1513 1429 0.00      
3 Ag 1200 1133 0.00      
4 Ag 1151 1087 0.00      
5 Ag 640 605 0.00      
6 Ag 368 348 0.00      
7 Au 1406 1328 48.61      
8 Au 1218 1150 322.15      
9 Au 202 191 1.87      
10 Au 89 84 1.90      
11 Bg 1433 1353 0.00      
12 Bg 1180 1114 0.00      
13 Bg 495 467 0.00      
14 Bu 3156 2981 47.61      
15 Bu 1349 1275 29.32      
16 Bu 1182 1116 190.73      
17 Bu 552 521 8.72      
18 Bu 404 382 42.23      

Unscaled Zero Point Vibrational Energy (zpe) 10340.6 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 9766.7 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/6-31G(2df,p)
ABC
0.17178 0.10687 0.06977

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.243 0.718 0.000
C2 0.243 -0.718 0.000
H3 -1.335 0.770 0.000
H4 1.335 -0.770 0.000
F5 0.243 1.331 1.094
F6 0.243 1.331 -1.094
F7 -0.243 -1.331 1.094
F8 -0.243 -1.331 -1.094

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 F7 F8
C11.51641.09302.16941.34551.34552.32312.3231
C21.51642.16941.09302.32312.32311.34551.3455
H31.09302.16943.08262.00092.00092.60862.6086
H42.16941.09303.08262.60862.60862.00092.0009
F51.34552.32312.00092.60862.18862.70643.4806
F61.34552.32312.00092.60862.18863.48062.7064
F72.32311.34552.60862.00092.70643.48062.1886
F82.32311.34552.60862.00093.48062.70642.1886

picture of 1,1,2,2-tetrafluoroethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 111.451 C1 C2 F7 108.387
C1 C2 F8 108.387 C2 C1 H3 111.451
C2 C1 F5 108.387 C2 C1 F6 108.387
H3 C1 F5 109.855 H3 C1 F6 109.855
H4 C2 F7 109.855 H4 C2 F8 109.855
F5 C1 F6 108.847 F7 C2 F8 108.847
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability