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All results from a given calculation for C2F6 (hexafluoroethane)

using model chemistry: B3PW91/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3D 1A1g
Energy calculated at B3PW91/6-31G*
 hartrees
Energy at 0K-675.013538
Energy at 298.15K-675.016208
Nuclear repulsion energy461.991995
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 B3PW91/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1g 1437 1375 0.00      
2 A1g 811 776 0.00      
3 A1g 345 330 0.00      
4 A1u 51 48 0.00      
5 A2u 1138 1089 284.89      
6 A2u 707 676 37.88      
7 Eg 1275 1220 0.00      
7 Eg 1275 1220 0.00      
8 Eg 614 587 0.00      
8 Eg 614 587 0.00      
9 Eg 372 356 0.00      
9 Eg 372 356 0.00      
10 Eu 1286 1230 526.28      
10 Eu 1286 1230 526.29      
11 Eu 513 491 4.30      
11 Eu 513 491 4.30      
12 Eu 206 197 2.43      
12 Eu 206 197 2.43      

Unscaled Zero Point Vibrational Energy (zpe) 6510.3 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 6228.4 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 B3PW91/6-31G*
ABC
0.09389 0.06130 0.06130

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G* An error occurred on the server when processing the URL. Please contact the system administrator.

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