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: B2PLYP=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULL/6-31G*
 hartrees
Energy at 0K-473.726814
Energy at 298.15K 
HF Energy-473.626253
Nuclear repulsion energy49.060156
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 B2PLYP=FULL/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' 3700 3509 84.75 95.74 0.28 0.43
2 A' 1222 1159 54.25 8.41 0.56 0.72
3 A' 843 800 47.30 20.91 0.32 0.49

Unscaled Zero Point Vibrational Energy (zpe) 2882.2 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 2733.4 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 B2PLYP=FULL/6-31G*
ABC
21.13857 0.53737 0.52405

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.037 -0.609 0.000
O2 0.037 1.051 0.000
H3 -0.892 1.346 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.66002.1645
O21.66000.9746
H32.16450.9746

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