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

using model chemistry: HF/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-26.110361
Energy at 298.15K 
HF Energy-26.110361
Nuclear repulsion energy15.702888
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/CEP-121G
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' 4007 3656 76.26 107.87 0.31 0.47
2 A' 1243 1134 46.55 5.02 0.75 0.86
3 A' 785 717 61.25 35.33 0.33 0.49

Unscaled Zero Point Vibrational Energy (zpe) 3017.3 cm-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 2753.3 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 HF/CEP-121G
ABC
23.81788 0.49008 0.48020

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.035 -0.639 0.000
O2 0.035 1.094 0.000
H3 -0.842 1.472 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.73322.2865
O21.73320.9556
H32.28650.9556

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/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.348      
2 O -0.751      
3 H 0.403      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.070 -0.433 0.000 2.115
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.257 -3.468 0.000
y -3.468 -17.216 0.000
z 0.000 0.000 -17.567
Traceless
 xyz
x -0.865 -3.468 0.000
y -3.468 0.695 0.000
z 0.000 0.000 0.170
Polar
3z2-r20.340
x2-y2-1.040
xy-3.468
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.691 -0.280 0.000
y -0.280 3.933 0.000
z 0.000 0.000 1.529


<r2> (average value of r2) Å2
<r2> 23.567
(<r2>)1/2 4.855