return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-475.920993
Energy at 298.15K-475.925012
HF Energy-474.777396
Nuclear repulsion energy265.730456
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 MP4/6-311G**
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 3130 3035        
2 Ag 1496 1451        
3 Ag 1180 1144        
4 Ag 1123 1089        
5 Ag 627 608        
6 Ag 364 353        
7 Au 1390 1348        
8 Au 1173 1138        
9 Au 208 202        
10 Au 85 83        
11 Bg 1417 1374        
12 Bg 1143 1109        
13 Bg 488 474        
14 Bu 3140 3045        
15 Bu 1337 1297        
16 Bu 1141 1107        
17 Bu 543 526        
18 Bu 414 402        

Unscaled Zero Point Vibrational Energy (zpe) 10200.5 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 9891.4 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 MP4/6-311G**
ABC
0.16912 0.10500 0.06856

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.245 0.721 0.000
C2 0.245 -0.721 0.000
H3 -1.337 0.781 0.000
H4 1.337 -0.781 0.000
F5 0.245 1.344 1.103
F6 0.245 1.344 -1.103
F7 -0.245 -1.344 1.103
F8 -0.245 -1.344 -1.103

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 F7 F8
C11.52331.09442.18181.35811.35812.34142.3414
C21.52332.18181.09442.34142.34141.35811.3581
H31.09442.18183.09762.00942.00942.63182.6318
H42.18181.09443.09762.63182.63182.00942.0094
F51.35812.34142.00942.63182.20662.73193.5117
F61.35812.34142.00942.63182.20663.51172.7319
F72.34141.35812.63182.00942.73193.51172.2066
F82.34141.35812.63182.00943.51172.73192.2066

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 111.869 C1 C2 F7 108.559
C1 C2 F8 108.559 C2 C1 H3 111.869
C2 C1 F5 108.559 C2 C1 F6 108.559
H3 C1 F5 109.565 H3 C1 F6 109.565
H4 C2 F7 109.565 H4 C2 F8 109.565
F5 C1 F6 108.660 F7 C2 F8 108.660
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability