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

using model chemistry: MP4=FULL/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-475.741117
Energy at 298.15K-475.745098
HF Energy-474.670083
Nuclear repulsion energy265.212454
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-pVDZ
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 3122 3013        
2 Ag 1487 1436        
3 Ag 1177 1136        
4 Ag 1116 1077        
5 Ag 624 603        
6 Ag 363 350        
7 Au 1367 1320        
8 Au 1179 1138        
9 Au 202 195        
10 Au 82 79        
11 Bg 1394 1346        
12 Bg 1147 1107        
13 Bg 484 467        
14 Bu 3131 3022        
15 Bu 1319 1273        
16 Bu 1139 1099        
17 Bu 542 523        
18 Bu 405 391        

Unscaled Zero Point Vibrational Energy (zpe) 10139.9 cm-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 9786.0 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-pVDZ
ABC
0.16842 0.10469 0.06835

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.245 0.722 0.000
C2 0.245 -0.722 0.000
H3 -1.348 0.777 0.000
H4 1.348 -0.777 0.000
F5 0.245 1.346 1.105
F6 0.245 1.346 -1.105
F7 -0.245 -1.346 1.105
F8 -0.245 -1.346 -1.105

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 F7 F8
C11.52411.10412.18681.36081.36082.34442.3444
C21.52412.18681.10412.34442.34441.36081.3608
H31.10412.18683.11122.02072.02072.63502.6350
H42.18681.10413.11122.63502.63502.02072.0207
F51.36082.34442.02072.63502.21082.73593.5175
F61.36082.34442.02072.63502.21083.51752.7359
F72.34441.36082.63502.02072.73593.51752.2108
F82.34441.36082.63502.02073.51752.73592.2108

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 111.624 C1 C2 F7 108.573
C1 C2 F8 108.573 C2 C1 H3 111.624
C2 C1 F5 108.573 C2 C1 F6 108.573
H3 C1 F5 109.685 H3 C1 F6 109.685
H4 C2 F7 109.685 H4 C2 F8 109.685
F5 C1 F6 108.641 F7 C2 F8 108.641
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability