return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: wB97X-D/aug-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 wB97X-D/aug-cc-pVTZ
 hartrees
Energy at 0K-473.980541
Energy at 298.15K 
HF Energy-473.980541
Nuclear repulsion energy49.880041
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 wB97X-D/aug-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' 3833 3667 104.11 81.46 0.18 0.31
2 A' 1190 1139 52.32 5.35 0.36 0.53
3 A' 875 837 77.25 13.11 0.32 0.49

Unscaled Zero Point Vibrational Energy (zpe) 2949.3 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 2821.3 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 wB97X-D/aug-cc-pVTZ
ABC
22.04408 0.55561 0.54195

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.036 -0.600 0.000
O2 0.036 1.031 0.000
H3 -0.874 1.342 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.63092.1445
O21.63090.9620
H32.14450.9620

picture of Sulfur Hydroxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.192      
2 O -0.401      
3 H 0.209      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.465 0.760 0.000 1.651
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.847 -2.654 0.000
y -2.654 -17.108 0.000
z 0.000 0.000 -18.608
Traceless
 xyz
x -0.989 -2.654 0.000
y -2.654 1.619 0.000
z 0.000 0.000 -0.631
Polar
3z2-r2-1.261
x2-y2-1.739
xy-2.654
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.895 -0.151 0.000
y -0.151 4.737 0.000
z 0.000 0.000 3.343


<r2> (average value of r2) Å2
<r2> 28.218
(<r2>)1/2 5.312