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

using model chemistry: B2PLYP/6-311G*

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/6-311G*
 hartrees
Energy at 0K-473.772617
Energy at 298.15K 
HF Energy-473.669683
Nuclear repulsion energy49.210436
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/6-311G*
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' 3753 3753 80.98 84.37 0.30 0.46
2 A' 1227 1227 53.90 7.62 0.68 0.81
3 A' 825 825 49.94 20.87 0.32 0.49

Unscaled Zero Point Vibrational Energy (zpe) 2902.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2902.7 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/6-311G*
ABC
22.17639 0.53938 0.52657

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.036 -0.609 0.000
O2 0.036 1.046 0.000
H3 -0.872 1.373 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.65442.1802
O21.65440.9655
H32.18020.9655

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/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.157      
2 O -0.595      
3 H 0.438      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.883 0.582 0.000 1.970
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.271 -2.867 -0.001
y -2.867 -17.184 0.002
z -0.001 0.002 -18.800
Traceless
 xyz
x -1.279 -2.867 -0.001
y -2.867 1.851 0.002
z -0.001 0.002 -0.573
Polar
3z2-r2-1.145
x2-y2-2.087
xy-2.867
xz-0.001
yz0.002


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.830 -0.300 -0.000
y -0.300 3.816 0.000
z -0.000 0.000 1.549


<r2> (average value of r2) Å2
<r2> 28.858
(<r2>)1/2 5.372