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

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/6-31G*
 hartrees
Energy at 0K-473.726814
Energy at 298.15K 
HF Energy-473.626253
Nuclear repulsion energy49.060156
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=FULLultrafine/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' 3700 3510 84.75 95.74 0.28 0.43
2 A' 1222 1159 54.25 8.41 0.56 0.72
3 A' 843 800 47.30 20.91 0.32 0.49

Unscaled Zero Point Vibrational Energy (zpe) 2882.2 cm-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 2734.3 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=FULLultrafine/6-31G*
ABC
21.13857 0.53737 0.52405

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.037 -0.609 0.000
O2 0.037 1.051 0.000
H3 -0.892 1.346 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.66002.1645
O21.66000.9746
H32.16450.9746

picture of Sulfur Hydroxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 O2 H3 107.625
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.160      
2 O -0.608      
3 H 0.448      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.729 0.609 0.000 1.834
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.650 -2.714 -0.000
y -2.714 -16.918 0.003
z -0.000 0.003 -18.406
Traceless
 xyz
x -0.988 -2.714 -0.000
y -2.714 1.610 0.003
z -0.000 0.003 -0.622
Polar
3z2-r2-1.244
x2-y2-1.732
xy-2.714
xz-0.000
yz0.003


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.962 -0.277 0.000
y -0.277 3.678 -0.000
z 0.000 -0.000 1.631


<r2> (average value of r2) Å2
<r2> 28.648
(<r2>)1/2 5.352