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

using model chemistry: QCISD/6-31G*

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/6-31G*
 hartrees
Energy at 0K-473.207224
Energy at 298.15K 
HF Energy-472.899402
Nuclear repulsion energy48.878008
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/6-31G*
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' 3699 3522 75.39      
2 A' 1247 1188 56.45      
3 A' 829 790 46.51      

Unscaled Zero Point Vibrational Energy (zpe) 2887.5 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 2749.8 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/6-31G*
ABC
21.04651 0.53321 0.52003

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.037 -0.612 0.000
O2 0.037 1.055 0.000
H3 -0.894 1.351 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.66652.1719
O21.66650.9767
H32.17190.9767

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