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

using model chemistry: HF/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 HF/aug-cc-pVTZ
 hartrees
Energy at 0K-472.982192
Energy at 298.15K 
HF Energy-472.982192
Nuclear repulsion energy50.570426
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 HF/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' 4119 3750 137.81 72.23 0.19 0.32
2 A' 1282 1167 72.52 2.23 0.39 0.56
3 A' 941 857 112.96 9.75 0.40 0.57

Unscaled Zero Point Vibrational Energy (zpe) 3171.2 cm-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 2887.1 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 HF/aug-cc-pVTZ
ABC
23.61780 0.56974 0.55632

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.035 -0.592 0.000
O2 0.035 1.016 0.000
H3 -0.846 1.352 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.60832.1351
O21.60830.9429
H32.13510.9429

picture of Sulfur Hydroxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.254      
2 O -0.467      
3 H 0.213      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.500 0.506 0.000 1.583
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.977 -2.717 0.000
y -2.717 -17.455 0.000
z 0.000 0.000 -18.446
Traceless
 xyz
x -1.027 -2.717 0.000
y -2.717 1.257 0.000
z 0.000 0.000 -0.230
Polar
3z2-r2-0.460
x2-y2-1.522
xy-2.717
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.562 -0.139 0.000
y -0.139 4.237 0.000
z 0.000 0.000 3.089


<r2> (average value of r2) Å2
<r2> 27.871
(<r2>)1/2 5.279