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: G3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at G3
 hartrees
Energy at 0K-473.774571
Energy at 298.15K-473.770706
HF Energy-472.901153
Nuclear repulsion energy50.093911
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 HF/6-31G*
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' 4075 3839 122.69 78.88 0.29 0.45
2 A' 1326 1249 76.27 3.65 0.67 0.80
3 A' 926 873 95.64 12.55 0.34 0.51

Unscaled Zero Point Vibrational Energy (zpe) 3163.6 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 2980.7 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 MP2=FULL/6-31G*
ABC
21.02906 0.54098 0.52741

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.037 -0.607 0.000
O2 0.037 1.047 0.000
H3 -0.894 1.343 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.65432.1613
O21.65430.9773
H32.16130.9773

picture of Sulfur Hydroxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 O2 H3 109.921
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability