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

using model chemistry: MP2/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-108.570143
Energy at 298.15K-108.574104
HF Energy-107.614315
Nuclear repulsion energy149.570275
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/CEP-121G*
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 3183 3033 0.00      
2 Ag 1508 1437 0.00      
3 Ag 1178 1123 0.00      
4 Ag 1121 1068 0.00      
5 Ag 619 590 0.00      
6 Ag 357 341 0.00      
7 Au 1377 1312 37.62      
8 Au 1157 1103 427.19      
9 Au 205 195 2.81      
10 Au 85 81 2.80      
11 Bg 1408 1341 0.00      
12 Bg 1123 1070 0.00      
13 Bg 480 457 0.00      
14 Bu 3192 3041 41.30      
15 Bu 1336 1273 28.59      
16 Bu 1133 1079 233.08      
17 Bu 531 506 9.86      
18 Bu 414 394 55.73      

Unscaled Zero Point Vibrational Energy (zpe) 10202.8 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 9721.2 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 MP2/CEP-121G*
ABC
0.16685 0.10320 0.06753

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.251 0.725 0.000
C2 0.251 -0.725 0.000
H3 -1.342 0.798 0.000
H4 1.342 -0.798 0.000
F5 0.251 1.355 1.110
F6 0.251 1.355 -1.110
F7 -0.251 -1.355 1.110
F8 -0.251 -1.355 -1.110

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 F7 F8
C11.53471.09312.20361.37151.37152.35782.3578
C21.53472.20361.09312.35782.35781.37151.3715
H31.09312.20363.12192.01972.01972.65652.6565
H42.20361.09313.12192.65652.65652.01972.0197
F51.37152.35782.01972.65652.22042.75603.5391
F61.37152.35782.01972.65652.22043.53912.7560
F72.35781.37152.65652.01972.75603.53912.2204
F82.35781.37152.65652.01973.53912.75602.2204

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 112.903 C1 C2 F7 108.317
C1 C2 F8 108.317 C2 C1 H3 112.903
C2 C1 F5 108.317 C2 C1 F6 108.317
H3 C1 F5 109.548 H3 C1 F6 109.548
H4 C2 F7 109.548 H4 C2 F8 109.548
F5 C1 F6 108.086 F7 C2 F8 108.086
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability