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All results from a given calculation for SOH (Sulfur Hydroxide)

using model chemistry: CCSD=FULL/daug-cc-pVDZ

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=FULL/daug-cc-pVDZ
 hartrees
Energy at 0K-473.299581
Energy at 298.15K 
HF Energy-472.944147
Nuclear repulsion energy48.652756
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=FULL/daug-cc-pVDZ
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' 3790 3790 91.95      
2 A' 1197 1197 46.85      
3 A' 828 828 66.65      

Unscaled Zero Point Vibrational Energy (zpe) 2907.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2907.6 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=FULL/daug-cc-pVDZ
ABC
21.37223 0.52676 0.51409

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/daug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.037 -0.615 0.000
O2 0.037 1.062 0.000
H3 -0.886 1.353 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.67722.1740
O21.67720.9682
H32.17400.9682

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