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

using model chemistry: ROMP2/daug-cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-473.270359
Energy at 298.15K 
HF Energy-472.938676
Nuclear repulsion energy48.600886
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-pVDZ
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' 3744 3744        
2 A' 1177 1177        
3 A' 830 830        

Unscaled Zero Point Vibrational Energy (zpe) 2875.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2875.3 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/daug-cc-pVDZ
ABC
21.00591 0.52620 0.51334

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.037 -0.616 0.000
O2 0.037 1.063 0.000
H3 -0.894 1.345 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.67882.1701
O21.67880.9726
H32.17010.9726

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-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.433      
2 O -0.691      
3 H 0.258      


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> 29.258
(<r2>)1/2 5.409