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

using model chemistry: B2PLYP/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP/6-31G
 hartrees
Energy at 0K-473.636999
Energy at 298.15K 
HF Energy-473.575052
Nuclear repulsion energy46.262509
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 B2PLYP/6-31G
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' 3566 3566 56.52 135.86 0.29 0.46
2 A' 1171 1171 54.41 13.46 0.62 0.77
3 A' 752 752 30.21 20.20 0.34 0.50

Unscaled Zero Point Vibrational Energy (zpe) 2743.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2743.9 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 B2PLYP/6-31G
ABC
21.07502 0.47238 0.46202

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.037 -0.650 0.000
O2 0.037 1.120 0.000
H3 -0.893 1.442 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.77012.2901
O21.77010.9847
H32.29010.9847

picture of Sulfur Hydroxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.220      
2 O -0.625      
3 H 0.405      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.021 0.223 0.000 2.034
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.917 -3.146 -0.001
y -3.146 -17.425 0.003
z -0.001 0.003 -18.552
Traceless
 xyz
x -0.928 -3.146 -0.001
y -3.146 1.309 0.003
z -0.001 0.003 -0.381
Polar
3z2-r2-0.762
x2-y2-1.491
xy-3.146
xz-0.001
yz0.003


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.580 -0.371 -0.000
y -0.371 4.300 0.000
z -0.000 0.000 1.305


<r2> (average value of r2) Å2
<r2> 31.137
(<r2>)1/2 5.580