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All results from a given calculation for HOSH (hydrogen thioperoxide)

using model chemistry: B2PLYP/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at B2PLYP/6-311+G(3df,2p)
 hartrees
Energy at 0K-474.454337
Energy at 298.15K-474.456657
HF Energy-474.316190
Nuclear repulsion energy57.158524
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 B2PLYP/6-311+G(3df,2p)
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 3825 3825 82.92      
2 A 2658 2658 10.00      
3 A 1203 1203 43.26      
4 A 1027 1027 1.96      
5 A 768 768 63.38      
6 A 481 481 79.92      

Unscaled Zero Point Vibrational Energy (zpe) 4980.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4980.3 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 B2PLYP/6-311+G(3df,2p)
ABC
6.77540 0.50734 0.49348

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-311+G(3df,2p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.579 -0.089 0.010
O2 1.085 0.023 -0.118
H3 -0.865 1.224 0.013
H4 1.446 0.025 0.774

Atom - Atom Distances (Å)
  S1 O2 H3 H4
S11.67191.34412.1670
O21.67192.29380.9623
H31.34412.29382.7123
H42.16700.96232.7123

picture of hydrogen thioperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 O2 H4 107.631 O2 S1 H3 98.435
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.001      
2 O -0.394      
3 H 0.130      
4 H 0.263      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.073 0.775 1.423 1.622
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.191 -1.029 2.587
y -1.029 -18.769 0.054
z 2.587 0.054 -20.309
Traceless
 xyz
x 1.349 -1.029 2.587
y -1.029 0.481 0.054
z 2.587 0.054 -1.829
Polar
3z2-r2-3.659
x2-y20.579
xy-1.029
xz2.587
yz0.054


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.598 -0.139 0.059
y -0.139 3.714 0.004
z 0.059 0.004 3.709


<r2> (average value of r2) Å2
<r2> 31.874
(<r2>)1/2 5.646