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All results from a given calculation for H2SO3 (Sulfurous acid)

using model chemistry: CCD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes CS 1A'

Conformer 1 (CS)

Jump to S1C2
Vibrational Frequencies calculated at CCD/6-31G*
Rotational Constants (cm-1) from geometry optimized at CCD/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at CCD/6-31G*
 hartrees
Energy at 0K-623.872898
Energy at 298.15K-623.876780
HF Energy-623.184344
Nuclear repulsion energy192.301069
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 CCD/6-31G*
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' 3693 3495 108.93      
2 A' 1309 1239 180.48      
3 A' 1175 1113 30.57      
4 A' 817 773 167.92      
5 A' 492 466 19.57      
6 A' 467 442 176.62      
7 A' 328 311 26.09      
8 A" 3690 3493 36.82      
9 A" 1165 1103 82.89      
10 A" 814 770 344.09      
11 A" 453 429 80.10      
12 A" 172 163 26.71      

Unscaled Zero Point Vibrational Energy (zpe) 7287.0 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 6897.2 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 CCD/6-31G*
ABC
0.28126 0.25525 0.16151

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.299 0.348 0.000
O2 -1.039 0.953 0.000
O3 0.299 -0.709 1.261
O4 0.299 -0.709 -1.261
H5 -0.633 -0.924 1.470
H6 -0.633 -0.924 -1.470

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.46911.64521.64522.15622.1562
O21.46912.47862.47862.41852.4185
O31.64522.47862.52240.97992.8943
O41.64522.47862.52242.89430.9799
H52.15622.41850.97992.89432.9403
H62.15622.41852.89430.97992.9403

picture of Sulfurous acid state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 O3 H5 107.738 S1 O4 H6 107.738
O2 S1 O3 105.333 O2 S1 O4 105.333
O3 S1 O4 100.096
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability