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All results from a given calculation for HOSH (hydrogen thioperoxide)

using model chemistry: CCSD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at CCSD/6-311G**
 hartrees
Energy at 0K-473.902642
Energy at 298.15K-473.904983
HF Energy-473.541630
Nuclear repulsion energy56.836532
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 CCSD/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 A 3899 3899 64.65      
2 A 2713 2713 29.24      
3 A 1215 1215 34.39      
4 A 1051 1051 6.66      
5 A 757 757 41.58      
6 A 507 507 98.42      

Unscaled Zero Point Vibrational Energy (zpe) 5070.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5070.9 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 CCSD/6-311G**
ABC
6.75985 0.49997 0.48659

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

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