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

using model chemistry: QCISD(T)/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 QCISD(T)/6-31G*
Rotational Constants (cm-1) from geometry optimized at QCISD(T)/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at QCISD(T)/6-31G*
 hartrees
Energy at 0K-623.901647
Energy at 298.15K-623.905416
HF Energy-623.181141
Nuclear repulsion energy190.639505
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 QCISD(T)/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' 3620 3473        
2 A' 1267 1215        
3 A' 1136 1090        
4 A' 772 740        
5 A' 474 455        
6 A' 450 431        
7 A' 310 298        
8 A" 3619 3471        
9 A" 1144 1098        
10 A" 777 746        
11 A" 436 418        
12 A" 165 158        

Unscaled Zero Point Vibrational Energy (zpe) 7085.0 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 6796.7 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 QCISD(T)/6-31G*
ABC
0.27675 0.25040 0.15849

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.302 0.349 0.000
O2 -1.047 0.962 0.000
O3 0.302 -0.715 1.275
O4 0.302 -0.715 -1.275
H5 -0.638 -0.929 1.473
H6 -0.638 -0.929 -1.473

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.48171.66071.66072.16492.1649
O21.48172.50152.50152.43162.4316
O31.66072.50152.55020.98412.9121
O41.66072.50152.55022.91210.9841
H52.16492.43160.98412.91212.9456
H62.16492.43162.91210.98412.9456

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 107.080 S1 O4 H6 107.080
O2 S1 O3 105.365 O2 S1 O4 105.365
O3 S1 O4 100.314
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability