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

using model chemistry: G3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at G3
 hartrees
Energy at 0K-476.552812
Energy at 298.15K-476.546289
HF Energy-474.647291
Nuclear repulsion energy269.678446
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 HF/6-31G*
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 3344 3151 0.00      
2 Ag 1657 1562 0.00      
3 Ag 1286 1211 0.00      
4 Ag 1226 1155 0.00      
5 Ag 679 640 0.00      
6 Ag 390 368 0.00      
7 Au 1526 1438 88.48      
8 Au 1304 1229 408.91      
9 Au 220 207 3.05      
10 Au 95 90 3.11      
11 Bg 1556 1466 0.00      
12 Bg 1276 1202 0.00      
13 Bg 533 503 0.00      
14 Bu 3354 3161 64.87      
15 Bu 1463 1378 53.73      
16 Bu 1258 1185 283.56      
17 Bu 585 551 13.59      
18 Bu 454 428 62.30      

Unscaled Zero Point Vibrational Energy (zpe) 11103.6 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 10461.8 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=FULL/6-31G*
ABC
0.16787 0.10634 0.06895

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.247 0.714 0.000
C2 0.247 -0.714 0.000
H3 -1.337 0.772 0.000
H4 1.337 -0.772 0.000
F5 0.247 1.335 1.107
F6 0.247 1.335 -1.107
F7 -0.247 -1.335 1.107
F8 -0.247 -1.335 -1.107

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 F7 F8
C11.51061.09172.17211.36241.36242.32872.3287
C21.51062.17211.09172.32872.32871.36241.3624
H31.09172.17213.08832.01302.01302.61822.6182
H42.17211.09173.08832.61822.61822.01302.0130
F51.36242.32872.01302.61822.21492.71493.5038
F61.36242.32872.01302.61822.21493.50382.7149
F72.32871.36242.61822.01302.71493.50382.2149
F82.32871.36242.61822.01303.50382.71492.2149

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 112.082 C1 C2 F7 108.499
C1 C2 F8 108.499 C2 C1 H3 112.082
C2 C1 F5 108.499 C2 C1 F6 108.499
H3 C1 F5 109.651 H3 C1 F6 109.651
H4 C2 F7 109.651 H4 C2 F8 109.651
F5 C1 F6 108.377 F7 C2 F8 108.377
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability