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

using model chemistry: ROMP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at ROMP2/6-31+G**
 hartrees
Energy at 0K-473.208024
Energy at 298.15K 
HF Energy-472.906987
Nuclear repulsion energy49.074919
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 ROMP2/6-31+G**
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' 3806 3806        
2 A' 1171 1171        
3 A' 847 847        

Unscaled Zero Point Vibrational Energy (zpe) 2911.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2911.7 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 ROMP2/6-31+G**
ABC
21.55932 0.53707 0.52401

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.037 -0.610 0.000
O2 0.037 1.050 0.000
H3 -0.883 1.359 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.65942.1732
O21.65940.9709
H32.17320.9709

picture of Sulfur Hydroxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.211      
2 O -0.602      
3 H 0.391      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 28.930
(<r2>)1/2 5.379