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: CISD/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CISD/cc-pVTZ
 hartrees
Energy at 0K-473.354314
Energy at 298.15K 
HF Energy-472.978845
Nuclear repulsion energy50.043135
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 CISD/cc-pVTZ
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' 3942 3665 111.93      
2 A' 1238 1151 52.97      
3 A' 903 839 84.01      

Unscaled Zero Point Vibrational Energy (zpe) 3040.9 cm-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 2827.4 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 CISD/cc-pVTZ
ABC
22.20889 0.55892 0.54520

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.036 -0.598 0.000
O2 0.036 1.029 0.000
H3 -0.870 1.330 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.62682.1301
O21.62680.9552
H32.13010.9552

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