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

using model chemistry: CCD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at CCD/3-21G*
 hartrees
Energy at 0K-472.727801
Energy at 298.15K-472.731697
HF Energy-472.072758
Nuclear repulsion energy262.016608
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 CCD/3-21G*
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 3146 3009 0.00      
2 Ag 1511 1446 0.00      
3 Ag 1165 1114 0.00      
4 Ag 1110 1062 0.00      
5 Ag 601 575 0.00      
6 Ag 349 333 0.00      
7 Au 1443 1380 56.97      
8 Au 1225 1171 182.90      
9 Au 185 177 3.93      
10 Au 86 82 2.77      
11 Bg 1463 1399 0.00      
12 Bg 1187 1135 0.00      
13 Bg 477 456 0.00      
14 Bu 3161 3023 47.97      
15 Bu 1372 1313 30.72      
16 Bu 1146 1096 143.84      
17 Bu 517 494 16.20      
18 Bu 390 373 65.44      

Unscaled Zero Point Vibrational Energy (zpe) 10265.5 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 9819.0 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 CCD/3-21G*
ABC
0.16069 0.10453 0.06703

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.252 0.716 0.000
C2 0.252 -0.716 0.000
H3 -1.342 0.749 0.000
H4 1.342 -0.749 0.000
F5 0.252 1.347 1.133
F6 0.252 1.347 -1.133
F7 -0.252 -1.347 1.133
F8 -0.252 -1.347 -1.133

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 F7 F8
C11.51861.09042.16491.39101.39102.35392.3539
C21.51862.16491.09042.35392.35391.39101.3910
H31.09042.16493.07332.04442.04442.62022.6202
H42.16491.09043.07332.62022.62022.04442.0444
F51.39102.35392.04442.62022.26612.74033.5560
F61.39102.35392.04442.62022.26613.55602.7403
F72.35391.39102.62022.04442.74033.55602.2661
F82.35391.39102.62022.04443.55602.74032.2661

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 111.094 C1 C2 F7 107.919
C1 C2 F8 107.919 C2 C1 H3 111.094
C2 C1 F5 107.919 C2 C1 F6 107.919
H3 C1 F5 110.368 H3 C1 F6 110.368
H4 C2 F7 110.368 H4 C2 F8 110.368
F5 C1 F6 109.093 F7 C2 F8 109.093
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability