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

using model chemistry: M06-2X/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 M06-2X/cc-pVTZ
 hartrees
Energy at 0K-473.958725
Energy at 298.15K 
HF Energy-473.958725
Nuclear repulsion energy49.904975
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 M06-2X/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' 3831 3659 122.04 81.41 0.26 0.41
2 A' 1189 1135 53.86 5.62 0.52 0.68
3 A' 900 860 78.90 12.96 0.26 0.42

Unscaled Zero Point Vibrational Energy (zpe) 2959.8 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 2826.9 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 M06-2X/cc-pVTZ
ABC
21.99826 0.55645 0.54272

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.036 -0.599 0.000
O2 0.036 1.030 0.000
H3 -0.875 1.344 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.62942.1467
O21.62940.9641
H32.14670.9641

picture of Sulfur Hydroxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.053      
2 O -0.321      
3 H 0.268      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.559 0.607 0.000 1.673
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.731 -2.619 0.000
y -2.619 -17.024 0.000
z 0.000 0.000 -18.480
Traceless
 xyz
x -0.979 -2.619 0.000
y -2.619 1.581 0.000
z 0.000 0.000 -0.602
Polar
3z2-r2-1.205
x2-y2-1.707
xy-2.619
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.556 -0.227 0.000
y -0.227 3.992 0.000
z 0.000 0.000 2.249


<r2> (average value of r2) Å2
<r2> 28.132
(<r2>)1/2 5.304