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

using model chemistry: CCD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-473.260505
Energy at 298.15K 
HF Energy-472.940575
Nuclear repulsion energy49.573850
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/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' 3836 3663 70.54      
2 A' 1270 1213 59.21      
3 A' 859 820 75.70      

Unscaled Zero Point Vibrational Energy (zpe) 2982.4 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 2848.5 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/6-311G*
ABC
22.59149 0.54749 0.53454

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.036 -0.604 0.000
O2 0.036 1.037 0.000
H3 -0.864 1.372 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.64132.1719
O21.64130.9607
H32.17190.9607

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