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

using model chemistry: B97D3/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B97D3/cc-pVTZ
 hartrees
Energy at 0K-473.983715
Energy at 298.15K 
HF Energy-473.983715
Nuclear repulsion energy49.036472
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 B97D3/cc-pVTZ
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' 3659 3608 73.63 83.55 0.25 0.41
2 A' 1158 1141 41.67 8.12 0.49 0.66
3 A' 805 794 47.57 14.47 0.25 0.40

Unscaled Zero Point Vibrational Energy (zpe) 2811.0 cm-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 2771.7 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 B97D3/cc-pVTZ
ABC
21.17829 0.53646 0.52321

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.037 -0.610 0.000
O2 0.037 1.052 0.000
H3 -0.891 1.339 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.66202.1588
O21.66200.9711
H32.15880.9711

picture of Sulfur Hydroxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.028      
2 O -0.259      
3 H 0.232      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.509 0.763 0.000 1.691
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.649 -2.514 0.000
y -2.514 -16.817 0.000
z 0.000 0.000 -18.389
Traceless
 xyz
x -1.046 -2.514 0.000
y -2.514 1.702 0.000
z 0.000 0.000 -0.656
Polar
3z2-r2-1.311
x2-y2-1.832
xy-2.514
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.628 -0.236 0.000
y -0.236 4.238 0.000
z 0.000 0.000 2.284


<r2> (average value of r2) Å2
<r2> 28.639
(<r2>)1/2 5.352