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

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-473.820378
Energy at 298.15K-473.822705
HF Energy-473.487401
Nuclear repulsion energy56.301542
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 MP4/6-31G*
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 3712 3544        
2 A 2660 2540        
3 A 1266 1209        
4 A 1014 968        
5 A 759 725        
6 A 505 482        

Unscaled Zero Point Vibrational Energy (zpe) 4957.9 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 4733.8 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 MP4/6-31G*
ABC
6.61882 0.49098 0.47810

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.588 -0.090 0.007
O2 1.105 0.029 -0.118
H3 -0.878 1.231 0.042
H4 1.447 -0.017 0.794

Atom - Atom Distances (Å)
  S1 O2 H3 H4
S11.70141.35312.1828
O21.70142.32420.9756
H31.35312.32422.7439
H42.18280.97562.7439

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 106.055 O2 S1 H3 98.448
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability