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

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-623.413908
Energy at 298.15K-623.416745
HF Energy-622.632441
Nuclear repulsion energy184.584905
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 MP4/6-311G**
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 3803 3688        
2 A 1378 1336        
3 A 1088 1055        
4 A 1077 1045        
5 A 709 688        
6 A 518 503        
7 A 407 395        
8 A 401 388        
9 A 282 274        

Unscaled Zero Point Vibrational Energy (zpe) 4832.1 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 4685.7 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 MP4/6-311G**
ABC
0.30072 0.28944 0.15687

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.133 0.092 0.252
O2 1.068 -0.998 -0.111
O3 0.332 1.417 -0.189
O4 -1.372 -0.539 -0.195
H5 1.899 -0.503 -0.082

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5
S11.66191.47171.46052.1437
O21.66192.52572.48380.9683
O31.47172.52572.59372.4803
O41.46052.48382.59373.2732
H52.14370.96832.48033.2732

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 106.166 O2 S1 O3 107.258
O2 S1 O4 105.221 O3 S1 O4 124.394
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability