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

using model chemistry: CCSD(T)/cc-pVTZ

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)/cc-pVTZ
 hartrees
Energy at 0K-476.211588
Energy at 298.15K-476.215626
HF Energy-474.834770
Nuclear repulsion energy266.782246
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)/cc-pVTZ
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 3112 3033        
2 Ag 1496 1458        
3 Ag 1183 1153        
4 Ag 1130 1102        
5 Ag 635 619        
6 Ag 366 357        
7 Au 1373 1338        
8 Au 1189 1159        
9 Au 206 201        
10 Au 86 84        
11 Bg 1402 1366        
12 Bg 1154 1125        
13 Bg 490 478        
14 Bu 3124 3045        
15 Bu 1341 1307        
16 Bu 1159 1130        
17 Bu 550 536        
18 Bu 413 402        

Unscaled Zero Point Vibrational Energy (zpe) 10203.4 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 9946.3 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(T)/cc-pVTZ
ABC
0.17128 0.10533 0.06904

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVTZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.244 0.720 0.000
C2 0.244 -0.720 0.000
H3 -1.333 0.779 0.000
H4 1.333 -0.779 0.000
F5 0.244 1.342 1.096
F6 0.244 1.342 -1.096
F7 -0.244 -1.342 1.096
F8 -0.244 -1.342 -1.096

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 F7 F8
C11.52131.09052.17681.35141.35142.33522.3352
C21.52132.17681.09052.33522.33521.35141.3514
H31.09052.17683.08882.00162.00162.62422.6242
H42.17681.09053.08882.62422.62422.00162.0016
F51.35142.33522.00162.62422.19192.72763.4992
F61.35142.33522.00162.62422.19193.49922.7276
F72.33521.35142.62422.00162.72763.49922.1919
F82.33521.35142.62422.00163.49922.72762.1919

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 111.853 C1 C2 F7 108.618
C1 C2 F8 108.618 C2 C1 H3 111.853
C2 C1 F5 108.618 C2 C1 F6 108.618
H3 C1 F5 109.645 H3 C1 F6 109.645
H4 C2 F7 109.645 H4 C2 F8 109.645
F5 C1 F6 108.387 F7 C2 F8 108.387
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability