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

using model chemistry: HSEh1PBE/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 HSEh1PBE/cc-pVTZ
 hartrees
Energy at 0K-473.810962
Energy at 298.15K 
HF Energy-473.810962
Nuclear repulsion energy49.782327
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 HSEh1PBE/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' 3802 3655 101.28 77.24 0.25 0.40
2 A' 1188 1142 48.01 6.25 0.51 0.67
3 A' 876 842 66.29 13.65 0.26 0.41

Unscaled Zero Point Vibrational Energy (zpe) 2933.0 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 2818.9 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 HSEh1PBE/cc-pVTZ
ABC
21.77970 0.55358 0.53986

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.037 -0.601 0.000
O2 0.037 1.034 0.000
H3 -0.879 1.335 0.000

Atom - Atom Distances (Å)
  S1 O2 H3
S11.63472.1412
O21.63470.9637
H32.14120.9637

picture of Sulfur Hydroxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.042      
2 O -0.273      
3 H 0.232      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.537 0.726 0.000 1.700
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.687 -2.566 0.000
y -2.566 -16.893 0.000
z 0.000 0.000 -18.425
Traceless
 xyz
x -1.027 -2.566 0.000
y -2.566 1.662 0.000
z 0.000 0.000 -0.635
Polar
3z2-r2-1.270
x2-y2-1.793
xy-2.566
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.576 -0.221 0.000
y -0.221 4.040 0.000
z 0.000 0.000 2.260


<r2> (average value of r2) Å2
<r2> 28.157
(<r2>)1/2 5.306