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

using model chemistry: CCSD/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/6-31G*
 hartrees
Energy at 0K-475.598256
Energy at 298.15K-475.602280
HF Energy-474.644363
Nuclear repulsion energy265.947054
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/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Ag 3155 2980 0.00      
2 Ag 1533 1448 0.00      
3 Ag 1204 1137 0.00      
4 Ag 1153 1089 0.00      
5 Ag 633 597 0.00      
6 Ag 364 344 0.00      
7 Au 1417 1338 67.21      
8 Au 1217 1149 329.93      
9 Au 204 192 2.43      
10 Au 91 86 2.52      
11 Bg 1448 1367 0.00      
12 Bg 1186 1120 0.00      
13 Bg 497 469 0.00      
14 Bu 3165 2988 49.94      
15 Bu 1354 1278 35.61      
16 Bu 1175 1109 210.67      
17 Bu 539 509 11.15      
18 Bu 421 398 53.11      

Unscaled Zero Point Vibrational Energy (zpe) 10377.3 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 9799.3 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/6-31G*
ABC
0.16838 0.10594 0.06888

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.247 0.716 0.000
C2 0.247 -0.716 0.000
H3 -1.339 0.774 0.000
H4 1.339 -0.774 0.000
F5 0.247 1.337 1.105
F6 0.247 1.337 -1.105
F7 -0.247 -1.337 1.105
F8 -0.247 -1.337 -1.105

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 F7 F8
C11.51431.09392.17651.36111.36112.33172.3317
C21.51432.17651.09392.33172.33171.36111.3611
H31.09392.17653.09432.01402.01402.62182.6218
H42.17651.09393.09432.62182.62182.01402.0140
F51.36112.33172.01402.62182.21102.71983.5051
F61.36112.33172.01402.62182.21103.50512.7198
F72.33171.36112.62182.01402.71983.50512.2110
F82.33171.36112.62182.01403.50512.71982.2110

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 112.118 C1 C2 F7 108.248
C1 C2 F8 108.248 C2 C1 H3 112.118
C2 C1 F5 108.248 C2 C1 F6 108.248
H3 C1 F5 109.762 H3 C1 F6 109.762
H4 C2 F7 109.762 H4 C2 F8 109.762
F5 C1 F6 108.621 F7 C2 F8 108.621
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability