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

using model chemistry: MP4=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at MP4=FULL/cc-pVTZ
 hartrees
Energy at 0K-476.304594
Energy at 298.15K-476.308636
HF Energy-474.834806
Nuclear repulsion energy267.083780
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 MP4=FULL/cc-pVTZ
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 3126 3010        
2 Ag 1496 1441        
3 Ag 1186 1142        
4 Ag 1129 1087        
5 Ag 633 609        
6 Ag 367 354        
7 Au 1379 1328        
8 Au 1177 1134        
9 Au 207 200        
10 Au 90 86        
11 Bg 1407 1355        
12 Bg 1142 1099        
13 Bg 490 472        
14 Bu 3138 3022        
15 Bu 1345 1295        
16 Bu 1150 1107        
17 Bu 548 527        
18 Bu 412 396        

Unscaled Zero Point Vibrational Energy (zpe) 10210.4 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 9831.6 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 MP4=FULL/cc-pVTZ
ABC
0.17105 0.10596 0.06924

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVTZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.244 0.716 0.000
C2 0.244 -0.716 0.000
H3 -1.328 0.774 0.000
H4 1.328 -0.774 0.000
F5 0.244 1.338 1.097
F6 0.244 1.338 -1.097
F7 -0.244 -1.338 1.097
F8 -0.244 -1.338 -1.097

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 F7 F8
C11.51381.08572.16631.35211.35212.32902.3290
C21.51382.16631.08572.32902.32901.35211.3521
H31.08572.16633.07431.99861.99862.61502.6150
H42.16631.08573.07432.61502.61501.99861.9986
F51.35212.32901.99862.61502.19402.72023.4948
F61.35212.32901.99862.61502.19403.49482.7202
F72.32901.35212.61501.99862.72023.49482.1940
F82.32901.35212.61501.99863.49482.72022.1940

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 111.830 C1 C2 F7 108.586
C1 C2 F8 108.586 C2 C1 H3 111.830
C2 C1 F5 108.586 C2 C1 F6 108.586
H3 C1 F5 109.654 H3 C1 F6 109.654
H4 C2 F7 109.654 H4 C2 F8 109.654
F5 C1 F6 108.458 F7 C2 F8 108.458
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability