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

using model chemistry: CCSD(T)/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at CCSD(T)/TZVP
 hartrees
Energy at 0K-475.976101
Energy at 298.15K-475.980127
HF Energy-474.836368
Nuclear repulsion energy265.774261
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 CCSD(T)/TZVP
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 3130 3012        
2 Ag 1498 1441        
3 Ag 1175 1131        
4 Ag 1127 1085        
5 Ag 633 609        
6 Ag 362 349        
7 Au 1391 1338        
8 Au 1169 1125        
9 Au 207 199        
10 Au 83 80        
11 Bg 1423 1370        
12 Bg 1140 1097        
13 Bg 487 469        
14 Bu 3141 3023        
15 Bu 1352 1302        
16 Bu 1146 1103        
17 Bu 549 528        
18 Bu 422 407        

Unscaled Zero Point Vibrational Energy (zpe) 10217.0 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 9833.8 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 CCSD(T)/TZVP
ABC
0.17015 0.10442 0.06849

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/TZVP

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.245 0.723 0.000
C2 0.245 -0.723 0.000
H3 -1.335 0.788 0.000
H4 1.335 -0.788 0.000
F5 0.245 1.348 1.100
F6 0.245 1.348 -1.100
F7 -0.245 -1.348 1.100
F8 -0.245 -1.348 -1.100

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 F7 F8
C11.52761.09202.18681.35641.35642.34482.3448
C21.52762.18681.09202.34482.34481.35641.3564
H31.09202.18683.10092.00552.00552.63762.6376
H42.18681.09203.10092.63762.63762.00552.0055
F51.35642.34482.00552.63762.19922.73963.5131
F61.35642.34482.00552.63762.19923.51312.7396
F72.34481.35642.63762.00552.73963.51312.1992
F82.34481.35642.63762.00553.51312.73962.1992

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 112.121 C1 C2 F7 108.640
C1 C2 F8 108.640 C2 C1 H3 112.121
C2 C1 F5 108.640 C2 C1 F6 108.640
H3 C1 F5 109.518 H3 C1 F6 109.518
H4 C2 F7 109.518 H4 C2 F8 109.518
F5 C1 F6 108.323 F7 C2 F8 108.323
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability