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

using model chemistry: ROMP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-623.278808
Energy at 298.15K-623.281550
HF Energy-622.561062
Nuclear repulsion energy182.146459
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/cc-pVDZ
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 3757 3757        
2 A 1238 1238        
3 A 1103 1103        
4 A 1053 1053        
5 A 723 723        
6 A 488 488        
7 A 395 395        
8 A 393 393        
9 A 247 247        

Unscaled Zero Point Vibrational Energy (zpe) 4698.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4698.3 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/cc-pVDZ
ABC
0.29314 0.28143 0.15368

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.128 0.098 0.268
O2 1.034 -1.056 -0.113
O3 0.397 1.416 -0.199
O4 -1.409 -0.486 -0.209
H5 1.874 -0.557 -0.127

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5
S11.68161.49381.48652.1434
O21.68162.55342.51090.9765
O31.49382.55342.62302.4651
O41.48652.51092.62303.2849
H52.14340.97652.46513.2849

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 104.330 O2 S1 O3 106.906
O2 S1 O4 104.680 O3 S1 O4 123.317
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability