return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B3PW91/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3PW91/6-31G(2df,p)
 hartrees
Energy at 0K-473.884747
Energy at 298.15K 
HF Energy-473.884747
Nuclear repulsion energy49.774359
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 B3PW91/6-31G(2df,p)
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' 3782 3636 92.98 81.38 0.26 0.41
2 A' 1196 1150 46.20 7.61 0.47 0.64
3 A' 867 833 54.12 13.84 0.28 0.43

Unscaled Zero Point Vibrational Energy (zpe) 2922.4 cm-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 2809.6 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 B3PW91/6-31G(2df,p)
ABC
21.57228 0.55379 0.53993

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.037 -0.600 0.000
O2 0.037 1.034 0.000
H3 -0.883 1.331 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.63482.1388
O21.63480.9662
H32.13880.9662

picture of Sulfur Hydroxide state 1 conformation 1
More geometry information
Electronic energy levels An error occurred on the server when processing the URL. Please contact the system administrator.

If you are the system administrator please click here to find out more about this error.