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

using model chemistry: PBEPBE/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at PBEPBE/6-311G**
 hartrees
Energy at 0K-473.736820
Energy at 298.15K 
HF Energy-473.736820
Nuclear repulsion energy48.636857
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 PBEPBE/6-311G**
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' 3632 3599 88.53 73.13 0.28 0.43
2 A' 1118 1108 34.93 8.70 0.66 0.79
3 A' 778 771 36.66 16.59 0.32 0.48

Unscaled Zero Point Vibrational Energy (zpe) 2763.9 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 2738.7 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 PBEPBE/6-311G**
ABC
20.83515 0.52759 0.51456

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.037 -0.615 0.000
O2 0.037 1.062 0.000
H3 -0.898 1.345 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.67642.1719
O21.67640.9771
H32.17190.9771

picture of Sulfur Hydroxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.099      
2 O -0.397      
3 H 0.297      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.771 0.756 0.000 1.926
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.227 -2.639 0.000
y -2.639 -17.173 0.000
z 0.000 0.000 -18.835
Traceless
 xyz
x -1.223 -2.639 0.000
y -2.639 1.858 0.000
z 0.000 0.000 -0.635
Polar
3z2-r2-1.270
x2-y2-2.054
xy-2.639
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.940 -0.302 0.000
y -0.302 3.945 0.000
z 0.000 0.000 1.618


<r2> (average value of r2) Å2
<r2> 29.212
(<r2>)1/2 5.405