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All results from a given calculation for HSO3 (Hydroxysulfonyl radical)

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-623.223432
Energy at 298.15K-623.226368
HF Energy-622.557182
Nuclear repulsion energy186.196031
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 MP3/6-31G*
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 3763 3532 134.55      
2 A 1379 1294 212.26      
3 A 1195 1121 107.62      
4 A 1141 1071 78.19      
5 A 814 764 161.84      
6 A 547 513 50.71      
7 A 432 406 21.06      
8 A 424 398 42.69      
9 A 281 264 111.61      

Unscaled Zero Point Vibrational Energy (zpe) 4987.8 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 4681.5 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 MP3/6-31G*
ABC
0.30844 0.29285 0.16008

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.127 0.090 0.254
O2 1.021 -1.020 -0.099
O3 0.384 1.387 -0.185
O4 -1.384 -0.478 -0.202
H5 1.872 -0.551 -0.182

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5
S11.63581.46131.45292.1448
O21.63582.49162.46750.9758
O31.46132.49162.56962.4438
O41.45292.46752.56963.2574
H52.14480.97582.44383.2574

picture of Hydroxysulfonyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 O2 H5 107.723 O2 S1 O3 106.985
O2 S1 O4 105.896 O3 S1 O4 123.708
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability