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: CCD/3-21G

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/3-21G
 hartrees
Energy at 0K-470.715115
Energy at 298.15K 
HF Energy-470.541161
Nuclear repulsion energy47.106588
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/3-21G
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' 3447 3351 16.74      
2 A' 1252 1217 53.24      
3 A' 802 779 40.55      

Unscaled Zero Point Vibrational Energy (zpe) 2749.8 cm-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 2673.7 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 CCD/3-21G
ABC
20.40641 0.49326 0.48162

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.038 -0.636 0.000
O2 0.038 1.096 0.000
H3 -0.908 1.411 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.73212.2550
O21.73210.9967
H32.25500.9967

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