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

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G*
 hartrees
Energy at 0K-475.620470
Energy at 298.15K-475.624452
HF Energy-474.643556
Nuclear repulsion energy265.395655
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)/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 3131 3012        
2 Ag 1515 1458        
3 Ag 1191 1146        
4 Ag 1140 1097        
5 Ag 625 601        
6 Ag 360 346        
7 Au 1405 1351        
8 Au 1199 1153        
9 Au 201 193        
10 Au 89 85        
11 Bg 1435 1381        
12 Bg 1167 1123        
13 Bg 492 473        
14 Bu 3140 3021        
15 Bu 1341 1290        
16 Bu 1159 1115        
17 Bu 532 512        
18 Bu 416 401        

Unscaled Zero Point Vibrational Energy (zpe) 10268.1 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 9879.0 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 CCSD(T)/6-31G*
ABC
0.16747 0.10565 0.06862

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.248 0.717 0.000
C2 0.248 -0.717 0.000
H3 -1.342 0.776 0.000
H4 1.342 -0.776 0.000
F5 0.248 1.339 1.109
F6 0.248 1.339 -1.109
F7 -0.248 -1.339 1.109
F8 -0.248 -1.339 -1.109

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 F7 F8
C11.51641.09582.18021.36441.36442.33562.3356
C21.51642.18021.09582.33562.33561.36441.3644
H31.09582.18023.09972.01822.01822.62642.6264
H42.18021.09583.09972.62642.62642.01822.0182
F51.36442.33562.01822.62642.21712.72363.5119
F61.36442.33562.01822.62642.21713.51192.7236
F72.33561.36442.62642.01822.72363.51192.2171
F82.33561.36442.62642.01823.51192.72362.2171

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 112.145 C1 C2 F7 108.216
C1 C2 F8 108.216 C2 C1 H3 112.145
C2 C1 F5 108.216 C2 C1 F6 108.216
H3 C1 F5 109.754 H3 C1 F6 109.754
H4 C2 F7 109.754 H4 C2 F8 109.754
F5 C1 F6 108.676 F7 C2 F8 108.676
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability