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

using model chemistry: ROMP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at ROMP2/6-311G**
 hartrees
Energy at 0K-623.379442
Energy at 298.15K-623.382308
HF Energy-622.625141
Nuclear repulsion energy185.395568
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 ROMP2/6-311G**
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 3815 3815        
2 A 1296 1296        
3 A 1092 1092        
4 A 1082 1082        
5 A 732 732        
6 A 512 512        
7 A 415 415        
8 A 412 412        
9 A 290 290        

Unscaled Zero Point Vibrational Energy (zpe) 4822.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4822.7 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 ROMP2/6-311G**
ABC
0.30308 0.29237 0.15914

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.130 0.092 0.262
O2 1.062 -0.986 -0.118
O3 0.319 1.410 -0.197
O4 -1.359 -0.545 -0.200
H5 1.898 -0.499 -0.070

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5
S11.65111.46611.45872.1380
O21.65112.50962.46230.9682
O31.46612.50962.57562.4805
O41.45872.46232.57563.2594
H52.13800.96822.48053.2594

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 106.489 O2 S1 O3 107.087
O2 S1 O4 104.531 O3 S1 O4 123.436
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability