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

using model chemistry: B97D3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at B97D3/6-31G*
 hartrees
Energy at 0K-476.518097
Energy at 298.15K-476.521948
HF Energy-476.518097
Nuclear repulsion energy 
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 B97D3/6-31G*
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 3034 2975 0.00      
2 Ag 1443 1414 0.00      
3 Ag 1122 1100 0.00      
4 Ag 1093 1071 0.00      
5 Ag 603 592 0.00      
6 Ag 349 342 0.00      
7 Au 1357 1330 51.06      
8 Au 1124 1102 361.88      
9 Au 197 193 1.94      
10 Au 80 78 1.59      
11 Bg 1384 1357 0.00      
12 Bg 1090 1069 0.00      
13 Bg 469 459 0.00      
14 Bu 3046 2986 85.36      
15 Bu 1307 1282 32.41      
16 Bu 1107 1085 208.39      
17 Bu 520 509 7.07      
18 Bu 406 398 40.99      

Unscaled Zero Point Vibrational Energy (zpe) 9864.3 cm-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 9671.0 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 B97D3/6-31G*
ABC
0.16619 0.10371 0.06757

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.245 0.727 0.000
C2 0.245 -0.727 0.000
H3 -1.344 0.787 0.000
H4 1.344 -0.787 0.000
F5 0.245 1.352 1.113
F6 0.245 1.352 -1.113
F7 -0.245 -1.352 1.113
F8 -0.245 -1.352 -1.113

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 F7 F8
C11.53451.10002.19531.36801.36802.35842.3584
C21.53452.19531.10002.35842.35841.36801.3680
H31.10002.19533.11512.02092.02092.65032.6503
H42.19531.10003.11512.65032.65032.02092.0209
F51.36802.35842.02092.65032.22672.74853.5373
F61.36802.35842.02092.65032.22673.53732.7485
F72.35841.36802.65032.02092.74853.53732.2267
F82.35841.36802.65032.02093.53732.74852.2267

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 111.818 C1 C2 F7 108.554
C1 C2 F8 108.554 C2 C1 H3 111.818
C2 C1 F5 108.554 C2 C1 F6 108.554
H3 C1 F5 109.461 H3 C1 F6 109.461
H4 C2 F7 109.461 H4 C2 F8 109.461
F5 C1 F6 108.943 F7 C2 F8 108.943
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.376      
2 C 0.376      
3 H 0.149      
4 H 0.149      
5 F -0.263      
6 F -0.263      
7 F -0.263      
8 F -0.263      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.121 -2.283 0.000
y -2.283 -33.597 0.000
z 0.000 0.000 -33.842
Traceless
 xyz
x 5.599 -2.283 0.000
y -2.283 -2.616 0.000
z 0.000 0.000 -2.983
Polar
3z2-r2-5.965
x2-y25.477
xy-2.283
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.567 -0.023 0.000
y -0.023 3.646 0.000
z 0.000 0.000 3.743


<r2> (average value of r2) Å2
<r2> 144.425
(<r2>)1/2 12.018