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

using model chemistry: HSEh1PBE/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at HSEh1PBE/6-311G**
 hartrees
Energy at 0K-476.486459
Energy at 298.15K-476.490457
HF Energy-476.486459
Nuclear repulsion energy266.857004
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 HSEh1PBE/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3111 2988 0.00      
2 Ag 1478 1419 0.00      
3 Ag 1170 1123 0.00      
4 Ag 1124 1080 0.00      
5 Ag 632 607 0.00      
6 Ag 364 349 0.00      
7 Au 1370 1315 44.95      
8 Au 1171 1124 410.67      
9 Au 204 196 2.56      
10 Au 80 76 2.31      
11 Bg 1397 1341 0.00      
12 Bg 1137 1092 0.00      
13 Bg 488 469 0.00      
14 Bu 3123 2999 50.88      
15 Bu 1321 1269 28.59      
16 Bu 1153 1108 241.16      
17 Bu 547 526 9.80      
18 Bu 409 393 49.35      

Unscaled Zero Point Vibrational Energy (zpe) 10138.3 cm-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 9736.9 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 HSEh1PBE/6-311G**
ABC
0.17114 0.10556 0.06911

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.244 0.719 0.000
C2 0.244 -0.719 0.000
H3 -1.335 0.780 0.000
H4 1.335 -0.780 0.000
F5 0.244 1.340 1.097
F6 0.244 1.340 -1.097
F7 -0.244 -1.340 1.097
F8 -0.244 -1.340 -1.097

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 F7 F8
C11.51791.09352.17671.35131.35132.33302.3330
C21.51792.17671.09352.33302.33301.35131.3513
H31.09352.17673.09252.00252.00252.62462.6246
H42.17671.09353.09252.62462.62462.00252.0025
F51.35132.33302.00252.62462.19302.72483.4977
F61.35132.33302.00252.62462.19303.49772.7248
F72.33301.35132.62462.00252.72483.49772.1930
F82.33301.35132.62462.00253.49772.72482.1930

picture of 1,1,2,2-tetrafluoroethane state 1 conformation 1
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