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

using model chemistry: ROMP2/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at ROMP2/6-311+G(3df,2p)
 hartrees
Energy at 0K-473.363000
Energy at 298.15K 
HF Energy-472.966466
Nuclear repulsion energy49.843542
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 ROMP2/6-311+G(3df,2p)
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' 3798 3798        
2 A' 1179 1179        
3 A' 871 871        

Unscaled Zero Point Vibrational Energy (zpe) 2923.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2923.5 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 ROMP2/6-311+G(3df,2p)
ABC
21.71745 0.55532 0.54148

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.037 -0.600 0.000
O2 0.037 1.032 0.000
H3 -0.880 1.335 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.63202.1410
O21.63200.9656
H32.14100.9656

picture of Sulfur Hydroxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.126      
2 O -0.393      
3 H 0.267      


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> 28.344
(<r2>)1/2 5.324