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

using model chemistry: QCISD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at QCISD/6-31+G**
 hartrees
Energy at 0K-475.662448
Energy at 298.15K-475.666444
HF Energy-474.669259
Nuclear repulsion energy264.777325
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 QCISD/6-31+G**
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 3201 3026 0.00      
2 Ag 1510 1428 0.00      
3 Ag 1187 1122 0.00      
4 Ag 1125 1064 0.00      
5 Ag 622 588 0.00      
6 Ag 360 341 0.00      
7 Au 1378 1303 41.25      
8 Au 1169 1106 413.33      
9 Au 208 196 2.63      
10 Au 88 84 2.69      
11 Bg 1410 1333 0.00      
12 Bg 1136 1074 0.00      
13 Bg 486 460 0.00      
14 Bu 3210 3035 29.37      
15 Bu 1345 1272 31.71      
16 Bu 1139 1077 228.36      
17 Bu 532 503 11.72      
18 Bu 419 396 56.99      

Unscaled Zero Point Vibrational Energy (zpe) 10262.8 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 9702.5 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 QCISD/6-31+G**
ABC
0.16781 0.10444 0.06817

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31+G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.250 0.719 0.000
C2 0.250 -0.719 0.000
H3 -1.336 0.791 0.000
H4 1.336 -0.791 0.000
F5 0.250 1.347 1.107
F6 0.250 1.347 -1.107
F7 -0.250 -1.347 1.107
F8 -0.250 -1.347 -1.107

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 F7 F8
C11.52141.08862.18891.36771.36772.34382.3438
C21.52142.18891.08862.34382.34381.36771.3677
H31.08862.18893.10462.01242.01242.64122.6412
H42.18891.08863.10462.64122.64122.01242.0124
F51.36772.34382.01242.64122.21452.74033.5232
F61.36772.34382.01242.64122.21453.52322.7403
F72.34381.36772.64122.01242.74033.52322.2145
F82.34381.36772.64122.01243.52322.74032.2145

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 112.951 C1 C2 F7 108.325
C1 C2 F8 108.325 C2 C1 H3 112.951
C2 C1 F5 108.325 C2 C1 F6 108.325
H3 C1 F5 109.503 H3 C1 F6 109.503
H4 C2 F7 109.503 H4 C2 F8 109.503
F5 C1 F6 108.110 F7 C2 F8 108.110
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability