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All results from a given calculation for SeOCl2 (selenium oxychloride)

using model chemistry: B3PW91/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3PW91/cc-pVDZ
 hartrees
Energy at 0K-3397.034008
Energy at 298.15K-3397.032818
HF Energy-3397.034008
Nuclear repulsion energy453.984161
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/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 1001 966 81.76      
2 A' 378 365 48.56      
3 A' 259 250 8.29      
4 A' 141 136 0.68      
5 A" 349 337 114.79      
6 A" 227 219 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 1177.4 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 1136.2 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/cc-pVDZ
ABC
0.12102 0.07665 0.05310

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

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