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

using model chemistry: MP2=FULL/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=FULL/6-31G*
 hartrees
Energy at 0K-475.597321
Energy at 298.15K-475.601335
HF Energy-474.644233
Nuclear repulsion energy265.992655
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=FULL/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 3002 0.00      
2 Ag 1531 1442 0.00      
3 Ag 1206 1137 0.00      
4 Ag 1149 1083 0.00      
5 Ag 629 593 0.00      
6 Ag 364 343 0.00      
7 Au 1418 1336 57.67      
8 Au 1203 1134 339.91      
9 Au 204 192 2.36      
10 Au 92 87 2.35      
11 Bg 1448 1364 0.00      
12 Bg 1170 1102 0.00      
13 Bg 496 467 0.00      
14 Bu 3196 3011 49.19      
15 Bu 1357 1279 33.24      
16 Bu 1167 1100 205.40      
17 Bu 536 505 10.25      
18 Bu 419 395 51.27      

Unscaled Zero Point Vibrational Energy (zpe) 10385.4 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 9785.1 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 112.166 C1 C2 F7 108.193
C1 C2 F8 108.193 C2 C1 H3 112.166
C2 C1 F5 108.193 C2 C1 F6 108.193
H3 C1 F5 109.730 H3 C1 F6 109.730
H4 C2 F7 109.730 H4 C2 F8 109.730
F5 C1 F6 108.752 F7 C2 F8 108.752
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability