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

using model chemistry: ROMP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at ROMP2/6-31+G**
 hartrees
Energy at 0K-623.273630
Energy at 298.15K-623.276448
HF Energy-622.557376
Nuclear repulsion energy183.413986
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 ROMP2/6-31+G**
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 3769 3769        
2 A 1265 1265        
3 A 1100 1100        
4 A 1059 1059        
5 A 718 718        
6 A 498 498        
7 A 403 403        
8 A 399 399        
9 A 296 296        

Unscaled Zero Point Vibrational Energy (zpe) 4753.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4753.4 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 ROMP2/6-31+G**
ABC
0.29699 0.28588 0.15579

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.129 0.095 0.265
O2 1.051 -1.017 -0.116
O3 0.352 1.420 -0.198
O4 -1.383 -0.525 -0.204
H5 1.910 -0.554 -0.091

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5
S11.66611.48361.47512.1690
O21.66612.53672.48480.9757
O31.48362.53672.60632.5167
O41.47512.48482.60633.2945
H52.16900.97572.51673.2945

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 107.486 O2 S1 O3 107.153
O2 S1 O4 104.398 O3 S1 O4 123.500
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability