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

using model chemistry: HF/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HF/6-31+G**
 hartrees
Energy at 0K-472.912833
Energy at 298.15K 
HF Energy-472.912833
Nuclear repulsion energy50.123852
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 HF/6-31+G**
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' 4144 3747 144.53 66.95 0.24 0.38
2 A' 1272 1150 75.06 5.37 0.58 0.73
3 A' 919 831 115.49 13.03 0.36 0.52

Unscaled Zero Point Vibrational Energy (zpe) 3167.2 cm-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 2863.8 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 HF/6-31+G**
ABC
23.50750 0.55903 0.54605

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.035 -0.598 0.000
O2 0.035 1.025 0.000
H3 -0.848 1.366 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.62362.1534
O21.62360.9463
H32.15340.9463

picture of Sulfur Hydroxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.199      
2 O -0.590      
3 H 0.391      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.743 0.211 0.000 1.756
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.051 -2.951 0.000
y -2.951 -17.594 0.000
z 0.000 0.000 -18.448
Traceless
 xyz
x -1.030 -2.951 0.000
y -2.951 1.155 0.000
z 0.000 0.000 -0.125
Polar
3z2-r2-0.251
x2-y2-1.457
xy-2.951
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.406 -0.131 0.000
y -0.131 3.567 0.000
z 0.000 0.000 1.978


<r2> (average value of r2) Å2
<r2> 28.221
(<r2>)1/2 5.312