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

using model chemistry: HF/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-85.267133
Energy at 298.15K 
HF Energy-85.267133
Nuclear repulsion energy20.633225
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/LANL2DZ
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' 4045 3640 92.54 119.63 0.30 0.47
2 A' 1239 1115 53.27 6.61 0.64 0.78
3 A' 798 718 55.25 32.29 0.30 0.46

Unscaled Zero Point Vibrational Energy (zpe) 3040.6 cm-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 2736.2 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/LANL2DZ
ABC
24.45726 0.49951 0.48951

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/LANL2DZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.035 -0.633 0.000
O2 0.035 1.081 0.000
H3 -0.832 1.483 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.71462.2868
O21.71460.9556
H32.28680.9556

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/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.365      
2 O -0.791      
3 H 0.426      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.189 -0.430 0.000 2.230
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.199 -3.383 0.000
y -3.383 -17.246 0.000
z 0.000 0.000 -17.538
Traceless
 xyz
x -0.806 -3.383 0.000
y -3.383 0.622 0.000
z 0.000 0.000 0.184
Polar
3z2-r20.369
x2-y2-0.952
xy-3.383
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.837 -0.303 0.000
y -0.303 3.666 0.000
z 0.000 0.000 0.997


<r2> (average value of r2) Å2
<r2> 25.699
(<r2>)1/2 5.069