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

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at CBS-Q
 hartrees
Energy at 0K-476.300928
Energy at 298.15K-476.294481
HF Energy-474.630757
Nuclear repulsion energy269.761719
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 CBS-Q
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 3320 3320 0.00      
2 Ag 1643 1643 0.00      
3 Ag 1277 1277 0.00      
4 Ag 1213 1213 0.00      
5 Ag 683 683 0.00      
6 Ag 392 392 0.00      
7 Au 1518 1518 82.82      
8 Au 1295 1295 443.72      
9 Au 219 219 3.37      
10 Au 93 93 3.30      
11 Bg 1547 1547 0.00      
12 Bg 1267 1267 0.00      
13 Bg 532 532 0.00      
14 Bu 3331 3331 67.44      
15 Bu 1451 1451 54.12      
16 Bu 1249 1249 308.99      
17 Bu 596 596 13.92      
18 Bu 447 447 64.44      

Unscaled Zero Point Vibrational Energy (zpe) 11036.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11036.2 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 CBS-Q
ABC
0.16939 0.10559 0.06886

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.242 0.718 0.000
C2 0.242 -0.718 0.000
H3 -1.321 0.785 0.000
H4 1.321 -0.785 0.000
F5 0.242 1.332 1.080
F6 0.242 1.332 -1.080
F7 -0.242 -1.332 1.080
F8 -0.242 -1.332 -1.080

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 F7 F8
C11.51541.08122.16861.33331.33332.31682.3168
C21.51542.16861.08122.31682.31681.33331.3333
H31.08122.16863.07371.97751.97752.60972.6097
H42.16861.08123.07372.60972.60971.97751.9775
F51.33332.31681.97752.60972.15982.70743.4633
F61.33332.31681.97752.60972.15983.46332.7074
F72.31681.33332.60971.97752.70743.46332.1598
F82.31681.33332.60971.97753.46332.70742.1598

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 112.187 C1 C2 F7 108.670
C1 C2 F8 108.670 C2 C1 H3 112.187
C2 C1 F5 108.670 C2 C1 F6 108.670
H3 C1 F5 109.522 H3 C1 F6 109.522
H4 C2 F7 109.522 H4 C2 F8 109.522
F5 C1 F6 108.180 F7 C2 F8 108.180
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability