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

using model chemistry: BLYP/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 BLYP/6-311G**
 hartrees
Energy at 0K-473.980886
Energy at 298.15K 
HF Energy-473.980886
Nuclear repulsion energy48.178866
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/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' 3591 3577 78.97 77.52 0.28 0.44
2 A' 1119 1115 36.27 8.57 0.67 0.80
3 A' 741 738 33.29 17.66 0.32 0.48

Unscaled Zero Point Vibrational Energy (zpe) 2725.4 cm-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 2714.8 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/6-311G**
ABC
20.78412 0.51680 0.50426

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.037 -0.621 0.000
O2 0.037 1.073 0.000
H3 -0.899 1.359 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.69382.1906
O21.69380.9790
H32.19060.9790

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/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.107      
2 O -0.400      
3 H 0.294      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.762 0.684 0.000 1.890
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.378 -2.635 0.000
y -2.635 -17.247 0.000
z 0.000 0.000 -18.934
Traceless
 xyz
x -1.287 -2.635 0.000
y -2.635 1.909 0.000
z 0.000 0.000 -0.622
Polar
3z2-r2-1.244
x2-y2-2.131
xy-2.635
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.954 -0.320 0.000
y -0.320 4.040 0.000
z 0.000 0.000 1.614


<r2> (average value of r2) Å2
<r2> 29.634
(<r2>)1/2 5.444