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

using model chemistry: B1B95/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B1B95/6-31G
 hartrees
Energy at 0K-473.902634
Energy at 298.15K 
HF Energy-473.902634
Nuclear repulsion energy46.839057
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 B1B95/6-31G
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' 3627 3459 58.29 128.35 0.30 0.46
2 A' 1174 1120 55.18 11.70 0.65 0.79
3 A' 784 747 34.84 19.52 0.34 0.51

Unscaled Zero Point Vibrational Energy (zpe) 2792.1 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 2662.9 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 B1B95/6-31G
ABC
21.50025 0.48493 0.47423

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.037 -0.642 0.000
O2 0.037 1.104 0.000
H3 -0.885 1.437 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.74592.2741
O21.74590.9801
H32.27410.9801

picture of Sulfur Hydroxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.223      
2 O -0.636      
3 H 0.413      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.038 0.332 0.000 2.065
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.675 -3.173 0.000
y -3.173 -17.210 0.000
z 0.000 0.000 -18.329
Traceless
 xyz
x -0.906 -3.173 0.000
y -3.173 1.292 0.000
z 0.000 0.000 -0.386
Polar
3z2-r2-0.772
x2-y2-1.465
xy-3.173
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.563 -0.353 0.000
y -0.353 4.089 0.000
z 0.000 0.000 1.303


<r2> (average value of r2) Å2
<r2> 30.511
(<r2>)1/2 5.524