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

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-475.868080
Energy at 298.15K-475.872148
HF Energy-474.778387
Nuclear repulsion energy266.583319
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 MP2/6-311G**
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 3173 3015 0.00      
2 Ag 1515 1439 0.00      
3 Ag 1198 1138 0.00      
4 Ag 1140 1083 0.00      
5 Ag 637 605 0.00      
6 Ag 370 351 0.00      
7 Au 1406 1336 50.29      
8 Au 1190 1131 386.02      
9 Au 212 201 2.84      
10 Au 89 84 2.23      
11 Bg 1432 1361 0.00      
12 Bg 1160 1102 0.00      
13 Bg 496 471 0.00      
14 Bu 3183 3024 49.90      
15 Bu 1353 1286 36.15      
16 Bu 1161 1103 228.74      
17 Bu 550 523 10.25      
18 Bu 419 398 52.14      

Unscaled Zero Point Vibrational Energy (zpe) 10340.8 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 9825.8 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 MP2/6-311G**
ABC
0.17010 0.10573 0.06901

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

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 -1.333 0.778 0.000
H4 1.333 -0.778 0.000
F5 0.244 1.339 1.100
F6 0.244 1.339 -1.100
F7 -0.244 -1.339 1.100
F8 -0.244 -1.339 -1.100

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 F7 F8
C11.51811.09092.17421.35391.35392.33362.3336
C21.51812.17421.09092.33362.33361.35391.3539
H31.09092.17423.08702.00312.00312.62282.6228
H42.17421.09093.08702.62282.62282.00312.0031
F51.35392.33362.00312.62282.20032.72243.5004
F61.35392.33362.00312.62282.20033.50042.7224
F72.33361.35392.62282.00312.72243.50042.2003
F82.33361.35392.62282.00313.50042.72242.2003

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 111.847 C1 C2 F7 108.551
C1 C2 F8 108.551 C2 C1 H3 111.847
C2 C1 F5 108.551 C2 C1 F6 108.551
H3 C1 F5 109.567 H3 C1 F6 109.567
H4 C2 F7 109.567 H4 C2 F8 109.567
F5 C1 F6 108.696 F7 C2 F8 108.696
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability