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

using model chemistry: ROMP2/daug-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 ROMP2/daug-cc-pVTZ
 hartrees
Energy at 0K-473.383850
Energy at 298.15K 
HF Energy-472.974734
Nuclear repulsion energy49.588768
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/daug-cc-pVTZ
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' 3763 3763        
2 A' 1177 1177        
3 A' 866 866        

Unscaled Zero Point Vibrational Energy (zpe) 2903.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2903.0 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/daug-cc-pVTZ
ABC
21.39819 0.54952 0.53576

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.037 -0.603 0.000
O2 0.037 1.039 0.000
H3 -0.886 1.330 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.64162.1421
O21.64160.9681
H32.14210.9681

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/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.191      
2 O -0.531      
3 H 0.340      


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> 28.497
(<r2>)1/2 5.338