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

using model chemistry: HF/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-472.973905
Energy at 298.15K 
HF Energy-472.973905
Nuclear repulsion energy50.757767
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/6-311+G(3df,2p)
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' 4145 3766 141.81 66.63 0.22 0.36
2 A' 1283 1165 74.47 2.97 0.45 0.62
3 A' 942 856 117.50 9.34 0.37 0.54

Unscaled Zero Point Vibrational Energy (zpe) 3184.9 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 2893.8 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/6-311+G(3df,2p)
ABC
23.75690 0.57423 0.56068

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.035 -0.590 0.000
O2 0.035 1.011 0.000
H3 -0.843 1.352 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.60162.1312
O21.60160.9420
H32.13120.9420

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/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.113      
2 O -0.352      
3 H 0.240      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.512 0.551 0.000 1.609
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.040 -2.731 0.000
y -2.731 -17.419 0.000
z 0.000 0.000 -18.475
Traceless
 xyz
x -1.093 -2.731 0.000
y -2.731 1.339 0.000
z 0.000 0.000 -0.246
Polar
3z2-r2-0.492
x2-y2-1.621
xy-2.731
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.333 -0.133 0.000
y -0.133 4.081 0.000
z 0.000 0.000 2.868


<r2> (average value of r2) Å2
<r2> 27.762
(<r2>)1/2 5.269