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

using model chemistry: ROMP2/STO-3G

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/STO-3G
 hartrees
Energy at 0K-615.216896
Energy at 298.15K-615.219017
HF Energy-615.065461
Nuclear repulsion energy168.340761
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/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A 3701 3701        
2 A 1391 1391        
3 A 1045 1045        
4 A 673 673        
5 A 626 626        
6 A 436 436        
7 A 355 355        
8 A 273 273        
9 A 254 254        

Unscaled Zero Point Vibrational Energy (zpe) 4376.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4376.4 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/STO-3G
ABC
0.24669 0.23412 0.15004

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/STO-3G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.030 0.173 0.507
O2 0.869 -1.244 -0.137
O3 0.574 1.296 -0.415
O4 -1.552 -0.304 -0.348
H5 1.341 -0.750 -0.912

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5
S11.79701.57381.81002.1780
O21.79702.57212.60521.0325
O31.57382.57212.66212.2413
O41.81002.60522.66212.9807
H52.17801.03252.24132.9807

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 96.940 O2 S1 O3 99.256
O2 S1 O4 92.481 O3 S1 O4 103.536
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability