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All results from a given calculation for SOH (Sulfur Hydroxide)

using model chemistry: CCD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/3-21G*
 hartrees
Energy at 0K-470.884689
Energy at 298.15K 
HF Energy-470.646206
Nuclear repulsion energy48.955427
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 CCD/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 A' 3452 3302 21.32      
2 A' 1260 1206 58.80      
3 A' 858 820 51.71      

Unscaled Zero Point Vibrational Energy (zpe) 2785.0 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 2663.8 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 CCD/3-21G*
ABC
21.00600 0.53660 0.52324

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.037 -0.610 0.000
O2 0.037 1.047 0.000
H3 -0.897 1.391 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.65732.2090
O21.65730.9954
H32.20900.9954

picture of Sulfur Hydroxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability