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

using model chemistry: BLYP/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-474.006770
Energy at 298.15K 
HF Energy-474.006770
Nuclear repulsion energy48.554616
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/daug-cc-pVTZ
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' 3582 3582 75.12 109.92 0.20 0.33
2 A' 1129 1129 42.04 10.45 0.35 0.52
3 A' 773 773 51.51 13.61 0.33 0.50

Unscaled Zero Point Vibrational Energy (zpe) 2741.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2741.6 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/daug-cc-pVTZ
ABC
21.01176 0.52554 0.51272

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.037 -0.616 0.000
O2 0.037 1.062 0.000
H3 -0.894 1.360 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.67862.1851
O21.67860.9781
H32.18510.9781

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/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.177      
2 O -0.466      
3 H 0.289      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.431 0.730 0.000 1.606
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.226 -2.631 0.000
y -2.631 -17.414 0.000
z 0.000 0.000 -19.024
Traceless
 xyz
x -1.007 -2.631 0.000
y -2.631 1.711 0.000
z 0.000 0.000 -0.705
Polar
3z2-r2-1.409
x2-y2-1.812
xy-2.631
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.291 -0.170 0.000
y -0.170 5.264 0.000
z 0.000 0.000 3.630


<r2> (average value of r2) Å2
<r2> 29.378
(<r2>)1/2 5.420