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: CCSD/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD/cc-pV(T+d)Z
 hartrees
Energy at 0K-473.392741
Energy at 298.15K 
HF Energy-472.980777
Nuclear repulsion energy49.883714
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 CCSD/cc-pV(T+d)Z
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' 3840 3840 99.20      
2 A' 1217 1217 48.66      
3 A' 875 875 71.27      

Unscaled Zero Point Vibrational Energy (zpe) 2966.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2966.1 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 CCSD/cc-pV(T+d)Z
ABC
21.77679 0.55591 0.54208

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pV(T+d)Z

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.037 -0.599 0.000
O2 0.037 1.032 0.000
H3 -0.879 1.327 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.63172.1330
O21.63170.9617
H32.13300.9617

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