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

using model chemistry: CCSD/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/TZVP
 hartrees
Energy at 0K-475.946309
Energy at 298.15K-475.950384
HF Energy-474.837326
Nuclear repulsion energy266.541364
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/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 3154 3010 0.00      
2 Ag 1520 1450 0.00      
3 Ag 1193 1139 0.00      
4 Ag 1141 1089 0.00      
5 Ag 643 614 0.00      
6 Ag 368 351 0.00      
7 Au 1409 1345 44.29      
8 Au 1196 1141 401.49      
9 Au 210 200 2.95      
10 Au 84 80 2.78      
11 Bg 1442 1376 0.00      
12 Bg 1168 1114 0.00      
13 Bg 495 472 0.00      
14 Bu 3165 3020 40.53      
15 Bu 1368 1306 35.50      
16 Bu 1168 1114 234.40      
17 Bu 558 533 11.29      
18 Bu 428 408 56.39      

Unscaled Zero Point Vibrational Energy (zpe) 10353.8 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 9881.7 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/TZVP
ABC
0.17140 0.10485 0.06885

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.244 0.722 0.000
C2 0.244 -0.722 0.000
H3 -1.333 0.785 0.000
H4 1.333 -0.785 0.000
F5 0.244 1.345 1.096
F6 0.244 1.345 -1.096
F7 -0.244 -1.345 1.096
F8 -0.244 -1.345 -1.096

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 F7 F8
C11.52531.09012.18191.35151.35152.33962.3396
C21.52532.18191.09012.33962.33961.35151.3515
H31.09012.18193.09382.00022.00022.63102.6310
H42.18191.09013.09382.63102.63102.00022.0002
F51.35152.33962.00022.63102.19112.73383.5035
F61.35152.33962.00022.63102.19113.50352.7338
F72.33961.35152.63102.00022.73383.50352.1911
F82.33961.35152.63102.00023.50352.73382.1911

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 111.997 C1 C2 F7 108.686
C1 C2 F8 108.686 C2 C1 H3 111.997
C2 C1 F5 108.686 C2 C1 F6 108.686
H3 C1 F5 109.543 H3 C1 F6 109.543
H4 C2 F7 109.543 H4 C2 F8 109.543
F5 C1 F6 108.309 F7 C2 F8 108.309
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability