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

using model chemistry: BLYP/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 BLYP/6-31G**
 hartrees
Energy at 0K-473.927690
Energy at 298.15K 
HF Energy-473.927690
Nuclear repulsion energy48.220845
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 BLYP/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' 3571 3543 51.22 100.40 0.27 0.43
2 A' 1140 1131 43.92 12.52 0.52 0.69
3 A' 769 763 32.48 16.55 0.32 0.49

Unscaled Zero Point Vibrational Energy (zpe) 2739.5 cm-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 2718.4 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 BLYP/6-31G**
ABC
20.44904 0.51849 0.50567

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.038 -0.620 0.000
O2 0.038 1.071 0.000
H3 -0.906 1.351 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.69152.1850
O21.69150.9839
H32.18500.9839

picture of Sulfur Hydroxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.117      
2 O -0.458      
3 H 0.341      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.654 0.770 0.000 1.824
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.634 -2.579 0.000
y -2.579 -16.772 0.000
z 0.000 0.000 -18.403
Traceless
 xyz
x -1.046 -2.579 0.000
y -2.579 1.746 0.000
z 0.000 0.000 -0.700
Polar
3z2-r2-1.401
x2-y2-1.861
xy-2.579
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.045 -0.311 0.000
y -0.311 3.849 0.000
z 0.000 0.000 1.660


<r2> (average value of r2) Å2
<r2> 29.218
(<r2>)1/2 5.405