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

using model chemistry: MP2/6-31G**

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 MP2/6-31G**
Rotational Constants (cm-1) from geometry optimized at MP2/6-31G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-623.890247
Energy at 298.15K-623.894037
HF Energy-623.195589
Nuclear repulsion energy191.290780
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 MP2/6-31G**
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' 3758 3520 102.66      
2 A' 1287 1205 171.26      
3 A' 1141 1069 8.43      
4 A' 782 732 180.73      
5 A' 480 449 30.37      
6 A' 449 420 146.54      
7 A' 312 292 22.93      
8 A" 3756 3518 38.35      
9 A" 1106 1036 69.77      
10 A" 774 725 362.37      
11 A" 440 412 69.02      
12 A" 164 154 21.37      

Unscaled Zero Point Vibrational Energy (zpe) 7224.7 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 6765.9 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 MP2/6-31G**
ABC
0.27762 0.25286 0.15913

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.299 0.347 0.000
O2 -1.037 0.971 0.000
O3 0.299 -0.716 1.270
O4 0.299 -0.716 -1.270
H5 -0.633 -0.930 1.465
H6 -0.633 -0.930 -1.465

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.47471.65611.65612.15482.1548
O21.47472.49862.49862.43322.4332
O31.65612.49862.54050.97562.8972
O41.65612.49862.54052.89720.9756
H52.15482.43320.97562.89722.9294
H62.15482.43322.89720.97562.9294

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 107.071 S1 O4 H6 107.071
O2 S1 O3 105.749 O2 S1 O4 105.749
O3 S1 O4 100.171
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability