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

using model chemistry: ROMP2/STO-3G

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/STO-3G
 hartrees
Energy at 0K-467.596644
Energy at 298.15K 
HF Energy-467.537942
Nuclear repulsion energy48.074087
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/STO-3G
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' 3770 3770        
2 A' 1424 1424        
3 A' 941 941        

Unscaled Zero Point Vibrational Energy (zpe) 3067.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3067.3 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/STO-3G
ABC
18.39287 0.52007 0.50576

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.040 -0.619 0.000
O2 0.040 1.072 0.000
H3 -0.954 1.320 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.69112.1785
O21.69111.0239
H32.17851.0239

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/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.169      
2 O -0.325      
3 H 0.156      


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> 27.769
(<r2>)1/2 5.270