return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for SOH (Sulfur Hydroxide)

using model chemistry: AM1

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at AM1
 hartrees
Energy at 0K 
Energy at 298.15K-0.020265
HF Energy-0.020265
Nuclear repulsion energy33.025826
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 AM1
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' 3443 3282 80.00 154.37 0.29 0.45
2 A' 1289 1229 15.10 24.91 0.70 0.82
3 A' 866 826 22.46 10.23 0.31 0.47

Unscaled Zero Point Vibrational Energy (zpe) 2798.4 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 2668.3 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 AM1
ABC
21.61222 0.54046 0.52727

See section I.F.4 to change rotational constant units
Geometric Data calculated at AM1

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.037 -0.608 0.000
O2 0.037 1.047 0.000
H3 -0.882 1.346 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.65492.1588
O21.65490.9661
H32.15880.9661

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