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 CF2ClCF2Cl (1,2-Dichloro-1,1,2,2-tetrafluoroethane)

using model chemistry: wB97X-D/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 wB97X-D/6-311G**
 hartrees
Energy at 0K-1395.978021
Energy at 298.15K-1395.980179
HF Energy-1395.978021
Nuclear repulsion energy612.015589
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 wB97X-D/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 1297 1240 0.00      
2 Ag 1071 1024 0.00      
3 Ag 714 683 0.00      
4 Ag 444 425 0.00      
5 Ag 362 346 0.00      
6 Ag 255 244 0.00      
7 Au 1231 1178 440.70      
8 Au 381 365 0.63      
9 Au 225 215 2.11      
10 Au 59 57 0.15      
11 Bg 1222 1169 0.00      
12 Bg 548 524 0.00      
13 Bg 329 315 0.00      
14 Bu 1165 1114 418.96      
15 Bu 848 811 437.64      
16 Bu 617 590 13.89      
17 Bu 441 422 0.29      
18 Bu 169 162 1.43      

Unscaled Zero Point Vibrational Energy (zpe) 5688.9 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 5441.4 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 wB97X-D/6-311G**
ABC
0.07421 0.03837 0.03451

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G** An error occurred on the server when processing the URL. Please contact the system administrator.

If you are the system administrator please click here to find out more about this error.