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

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-475.578139
Energy at 298.15K-475.582144
HF Energy-474.643880
Nuclear repulsion energy265.650832
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 MP2/6-31G*
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 3186 3004 0.00      
2 Ag 1529 1442 0.00      
3 Ag 1204 1136 0.00      
4 Ag 1148 1082 0.00      
5 Ag 628 592 0.00      
6 Ag 362 341 0.00      
7 Au 1418 1337 56.59      
8 Au 1201 1132 341.02      
9 Au 203 191 2.34      
10 Au 92 87 2.37      
11 Bg 1447 1365 0.00      
12 Bg 1168 1101 0.00      
13 Bg 494 466 0.00      
14 Bu 3195 3013 48.96      
15 Bu 1356 1279 33.24      
16 Bu 1164 1098 206.07      
17 Bu 534 504 10.28      
18 Bu 418 395 51.36      

Unscaled Zero Point Vibrational Energy (zpe) 10372.6 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 9781.3 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 MP2/6-31G*
ABC
0.16750 0.10600 0.06875

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.243 0.719 0.000
C2 0.243 -0.719 0.000
H3 -1.336 0.763 0.000
H4 1.336 -0.763 0.000
F5 0.243 1.336 1.111
F6 0.243 1.336 -1.111
F7 -0.243 -1.336 1.111
F8 -0.243 -1.336 -1.111

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 F7 F8
C11.51771.09432.16531.36071.36072.33652.3365
C21.51772.16531.09432.33652.33651.36071.3607
H31.09432.16533.07712.01422.01422.61462.6146
H42.16531.09433.07712.61462.61462.01422.0142
F51.36072.33652.01422.61462.22222.71653.5097
F61.36072.33652.01422.61462.22223.50972.7165
F72.33651.36072.61462.01422.71653.50972.2222
F82.33651.36072.61462.01423.50972.71652.2222

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 110.944 C1 C2 F7 108.407
C1 C2 F8 108.407 C2 C1 H3 110.944
C2 C1 F5 108.407 C2 C1 F6 108.407
H3 C1 F5 109.781 H3 C1 F6 109.781
H4 C2 F7 109.781 H4 C2 F8 109.781
F5 C1 F6 109.487 F7 C2 F8 109.487
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability