return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/6-31G**
 hartrees
Energy at 0K-473.688579
Energy at 298.15K 
HF Energy-473.688579
Nuclear repulsion energy48.665040
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 PBEPBEultrafine/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' 3619 3570 63.62 95.23 0.27 0.42
2 A' 1145 1129 44.18 11.96 0.52 0.69
3 A' 805 794 35.67 15.94 0.32 0.49

Unscaled Zero Point Vibrational Energy (zpe) 2784.6 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 2746.5 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 PBEPBEultrafine/6-31G**
ABC
20.55750 0.52887 0.51560

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.038 -0.614 0.000
O2 0.038 1.061 0.000
H3 -0.903 1.339 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.67472.1680
O21.67470.9814
H32.16800.9814

picture of Sulfur Hydroxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.114      
2 O -0.467      
3 H 0.353      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.674 0.848 0.000 1.877
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.599 -2.597 0.000
y -2.597 -16.754 0.000
z 0.000 0.000 -18.398
Traceless
 xyz
x -1.023 -2.597 0.000
y -2.597 1.744 0.000
z 0.000 0.000 -0.722
Polar
3z2-r2-1.443
x2-y2-1.845
xy-2.597
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.033 -0.290 0.000
y -0.290 3.770 0.000
z 0.000 0.000 1.670


<r2> (average value of r2) Å2
<r2> 28.867
(<r2>)1/2 5.373