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

using model chemistry: QCISD(T)=FULL/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 QCISD(T)=FULL/cc-pVTZ
 hartrees
Energy at 0K-473.454186
Energy at 298.15K 
HF Energy-472.977780
Nuclear repulsion energy49.483680
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 QCISD(T)=FULL/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3806 3642        
2 A' 1192 1140        
3 A' 843 807        

Unscaled Zero Point Vibrational Energy (zpe) 2920.4 cm-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 2794.5 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 QCISD(T)=FULL/cc-pVTZ
ABC
21.44280 0.54653 0.53295

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.037 -0.604 0.000
O2 0.037 1.043 0.000
H3 -0.885 1.324 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.64692.1371
O21.64690.9637
H32.13710.9637

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