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

using model chemistry: BLYP/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at BLYP/3-21G
 hartrees
Energy at 0K-471.545222
Energy at 298.15K 
HF Energy-471.545222
Nuclear repulsion energy45.994690
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 BLYP/3-21G
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' 3188 3170 9.05 141.07 0.32 0.49
2 A' 1148 1142 43.21 18.54 0.58 0.74
3 A' 728 724 7.99 14.59 0.37 0.54

Unscaled Zero Point Vibrational Energy (zpe) 2531.8 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 2517.8 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 BLYP/3-21G
ABC
18.88260 0.47066 0.45922

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.039 -0.651 0.000
O2 0.039 1.126 0.000
H3 -0.942 1.406 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.77642.2785
O21.77641.0204
H32.27851.0204

picture of Sulfur Hydroxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.094      
2 O -0.456      
3 H 0.362      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.882 0.934 0.000 2.101
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.585 -2.716 0.000
y -2.716 -17.122 0.000
z 0.000 0.000 -18.407
Traceless
 xyz
x -0.820 -2.716 0.000
y -2.716 1.374 0.000
z 0.000 0.000 -0.553
Polar
3z2-r2-1.106
x2-y2-1.463
xy-2.716
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.424 -0.470 0.000
y -0.470 3.966 0.000
z 0.000 0.000 1.125


<r2> (average value of r2) Å2
<r2> 31.079
(<r2>)1/2 5.575