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

using model chemistry: M06-2X/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 M06-2X/6-31G*
 hartrees
Energy at 0K-473.875171
Energy at 298.15K 
HF Energy-473.875171
Nuclear repulsion energy49.593464
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 M06-2X/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' 3769 3569 101.90 97.13 0.28 0.44
2 A' 1223 1158 61.99 7.75 0.56 0.72
3 A' 900 852 65.86 16.72 0.32 0.49

Unscaled Zero Point Vibrational Energy (zpe) 2945.9 cm-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 2789.7 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 M06-2X/6-31G*
ABC
21.54914 0.54981 0.53613

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.037 -0.603 0.000
O2 0.037 1.037 0.000
H3 -0.884 1.347 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.63972.1564
O21.63970.9716
H32.15640.9716

picture of Sulfur Hydroxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.173      
2 O -0.631      
3 H 0.458      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.739 0.623 0.000 1.847
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.570 -2.753 0.000
y -2.753 -16.876 0.000
z 0.000 0.000 -18.328
Traceless
 xyz
x -0.968 -2.753 0.000
y -2.753 1.573 0.000
z 0.000 0.000 -0.606
Polar
3z2-r2-1.211
x2-y2-1.694
xy-2.753
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.975 -0.269 0.000
y -0.269 3.547 0.000
z 0.000 0.000 1.670


<r2> (average value of r2) Å2
<r2> 28.239
(<r2>)1/2 5.314