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All results from a given calculation for CSe2 (Carbon diselenide)

using model chemistry: mPW1PW91/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1A1
Energy calculated at mPW1PW91/3-21G*
 hartrees
Energy at 0K-4819.038507
Energy at 298.15K-4819.034387
HF Energy-4819.038507
Nuclear repulsion energy307.363612
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 mPW1PW91/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 386 367 0.00      
2 Σu 1381 1311 506.30      
3 Πu 334 317 6.19      
3 Πu 334 317 6.19      

Unscaled Zero Point Vibrational Energy (zpe) 1217.1 cm-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 1155.7 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 mPW1PW91/3-21G* An error occurred on the server when processing the URL. Please contact the system administrator.

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