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

using model chemistry: ROMP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at ROMP2/6-31G
 hartrees
Energy at 0K-622.782957
Energy at 298.15K-622.785043
HF Energy-622.276255
Nuclear repulsion energy166.869778
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 ROMP2/6-31G
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 3505 3505        
2 A 1170 1170        
3 A 1065 1065        
4 A 838 838        
5 A 600 600        
6 A 417 417        
7 A 318 318        
8 A 274 274        
9 A 91 91        

Unscaled Zero Point Vibrational Energy (zpe) 4138.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4138.9 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 ROMP2/6-31G
ABC
0.24699 0.23138 0.13358

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.154 0.078 -0.364
O2 -1.236 -1.017 0.069
O3 -0.337 1.543 0.245
O4 1.481 -0.605 0.310
H5 -1.733 -0.617 0.831

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5
S11.82201.66111.63722.3394
O21.82202.71932.75920.9939
O31.66112.71932.81452.6380
O41.63722.75922.81453.2561
H52.33940.99392.63803.2561

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 108.763 O2 S1 O3 102.556
O2 S1 O4 105.689 O3 S1 O4 117.150
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability