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: CID/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 CID/6-311G*
 hartrees
Energy at 0K-475.695687
Energy at 298.15K-475.699888
HF Energy-474.776674
Nuclear repulsion energy269.200430
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 CID/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 3270 3038 0.00      
2 Ag 1599 1486 0.00      
3 Ag 1253 1164 0.00      
4 Ag 1191 1106 0.00      
5 Ag 670 622 0.00      
6 Ag 386 358 0.00      
7 Au 1468 1364 70.58      
8 Au 1265 1176 418.86      
9 Au 219 204 3.16      
10 Au 93 86 2.88      
11 Bg 1497 1391 0.00      
12 Bg 1237 1149 0.00      
13 Bg 519 482 0.00      
14 Bu 3280 3047 53.62      
15 Bu 1412 1312 42.54      
16 Bu 1226 1139 271.10      
17 Bu 580 538 12.99      
18 Bu 440 409 59.43      

Unscaled Zero Point Vibrational Energy (zpe) 10801.2 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 10035.4 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 CID/6-311G*
ABC
0.17450 0.10716 0.07027

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.241 0.716 0.000
C2 0.241 -0.716 0.000
H3 -1.323 0.779 0.000
H4 1.323 -0.779 0.000
F5 0.241 1.330 1.086
F6 0.241 1.330 -1.086
F7 -0.241 -1.330 1.086
F8 -0.241 -1.330 -1.086

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 F7 F8
C11.51081.08362.16391.33761.33762.31612.3161
C21.51082.16391.08362.31612.31611.33761.3376
H31.08362.16393.07091.98251.98252.60712.6071
H42.16391.08363.07092.60712.60711.98251.9825
F51.33762.31611.98252.60712.17162.70353.4677
F61.33762.31611.98252.60712.17163.46772.7035
F72.31611.33762.60711.98252.70353.46772.1716
F82.31611.33762.60711.98253.46772.70352.1716

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 111.976 C1 C2 F7 108.650
C1 C2 F8 108.650 C2 C1 H3 111.976
C2 C1 F5 108.650 C2 C1 F6 108.650
H3 C1 F5 109.483 H3 C1 F6 109.483
H4 C2 F7 109.483 H4 C2 F8 109.483
F5 C1 F6 108.531 F7 C2 F8 108.531
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability