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

using model chemistry: MP2/3-21G*

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 MP2/3-21G*
Rotational Constants (cm-1) from geometry optimized at MP2/3-21G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-620.606353
Energy at 298.15K-620.610243
HF Energy-620.116854
Nuclear repulsion energy190.916713
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 MP2/3-21G*
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' 3412 3246 22.65      
2 A' 1288 1225 143.61      
3 A' 1141 1085 1.89      
4 A' 784 746 177.58      
5 A' 515 490 95.11      
6 A' 453 431 113.31      
7 A' 302 287 33.02      
8 A" 3413 3246 12.90      
9 A" 1094 1041 50.78      
10 A" 789 751 363.08      
11 A" 474 451 94.13      
12 A" 196 186 16.75      

Unscaled Zero Point Vibrational Energy (zpe) 6930.1 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 6592.6 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 MP2/3-21G*
ABC
0.27695 0.25215 0.15887

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.298 0.347 0.000
O2 -1.033 0.980 0.000
O3 0.298 -0.709 1.270
O4 0.298 -0.709 -1.270
H5 -0.634 -1.018 1.481
H6 -0.634 -1.018 -1.481

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.47371.65221.65222.21852.2185
O21.47372.49762.49762.51792.5179
O31.65222.49762.54081.00372.9207
O41.65222.49762.54082.92071.0037
H52.21852.51791.00372.92072.9610
H62.21852.51792.92071.00372.9610

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 110.929 S1 O4 H6 110.929
O2 S1 O3 105.934 O2 S1 O4 105.934
O3 S1 O4 100.516
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability