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

using model chemistry: wB97X-D/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at wB97X-D/CEP-121G
 hartrees
Energy at 0K-26.617037
Energy at 298.15K 
HF Energy-26.617037
Nuclear repulsion energy15.488355
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 wB97X-D/CEP-121G
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' 3678 3678 51.25 115.90 0.30 0.47
2 A' 1154 1154 47.65 11.90 0.64 0.78
3 A' 771 771 47.84 20.59 0.32 0.48

Unscaled Zero Point Vibrational Energy (zpe) 2801.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2801.4 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 wB97X-D/CEP-121G
ABC
21.82373 0.48008 0.46974

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.037 -0.645 0.000
O2 0.037 1.108 0.000
H3 -0.879 1.458 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.75362.2934
O21.75360.9798
H32.29340.9798

picture of Sulfur Hydroxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.232      
2 O -0.616      
3 H 0.384      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.061 0.113 0.000 2.064
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.143 -3.368 0.000
y -3.368 -16.641 0.000
z 0.000 0.000 -17.734
Traceless
 xyz
x -0.956 -3.368 0.000
y -3.368 1.297 0.000
z 0.000 0.000 -0.342
Polar
3z2-r2-0.683
x2-y2-1.502
xy-3.368
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.816 -0.298 0.000
y -0.298 4.370 0.000
z 0.000 0.000 1.505


<r2> (average value of r2) Å2
<r2> 23.716
(<r2>)1/2 4.870