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

using model chemistry: CID/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at CID/6-31G*
 hartrees
Energy at 0K-475.444002
Energy at 298.15K-475.448147
HF Energy-474.646662
Nuclear repulsion energy268.161559
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 CID/6-31G*
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 3275 3025 0.00      
2 Ag 1598 1476 0.00      
3 Ag 1250 1155 0.00      
4 Ag 1195 1104 0.00      
5 Ag 658 608 0.00      
6 Ag 378 349 0.00      
7 Au 1472 1360 78.77      
8 Au 1270 1173 362.75      
9 Au 212 196 2.68      
10 Au 95 87 2.80      
11 Bg 1503 1388 0.00      
12 Bg 1239 1144 0.00      
13 Bg 516 477 0.00      
14 Bu 3285 3034 50.44      
15 Bu 1407 1300 41.63      
16 Bu 1224 1131 240.09      
17 Bu 562 519 12.46      
18 Bu 436 403 57.07      

Unscaled Zero Point Vibrational Energy (zpe) 10787.3 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 9964.2 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 CID/6-31G*
ABC
0.17191 0.10722 0.06993

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-31G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.245 0.713 0.000
C2 0.245 -0.713 0.000
H3 -1.327 0.772 0.000
H4 1.327 -0.772 0.000
F5 0.245 1.329 1.094
F6 0.245 1.329 -1.094
F7 -0.245 -1.329 1.094
F8 -0.245 -1.329 -1.094

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 F7 F8
C11.50771.08422.16251.34761.34762.31692.3169
C21.50772.16251.08422.31692.31691.34761.3476
H31.08422.16253.07101.99451.99452.60482.6048
H42.16251.08423.07102.60482.60481.99451.9945
F51.34762.31691.99452.60482.18802.70333.4778
F61.34762.31691.99452.60482.18803.47782.7033
F72.31691.34762.60481.99452.70333.47782.1880
F82.31691.34762.60481.99453.47782.70332.1880

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 112.061 C1 C2 F7 108.346
C1 C2 F8 108.346 C2 C1 H3 112.061
C2 C1 F5 108.346 C2 C1 F6 108.346
H3 C1 F5 109.730 H3 C1 F6 109.730
H4 C2 F7 109.730 H4 C2 F8 109.730
F5 C1 F6 108.546 F7 C2 F8 108.546
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability