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

using model chemistry: MP2/STO-3G

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

Conformer 2 (CS)

Jump to S1C1
Energy calculated at MP2/STO-3G
 hartrees
Energy at 0K-615.840064
Energy at 298.15K-615.843411
HF Energy-615.660847
Nuclear repulsion energy180.811182
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/STO-3G
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' 3692 3219 70.71      
2 A' 1410 1229 7.53      
3 A' 1062 926 63.97      
4 A' 676 589 67.35      
5 A' 455 396 49.96      
6 A' 344 300 13.94      
7 A' 247 215 6.46      
8 A" 3688 3216 0.95      
9 A" 1376 1200 9.77      
10 A" 679 592 96.13      
11 A" 432 377 33.44      
12 A" 244 213 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 7152.1 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 6235.9 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/STO-3G
ABC
0.24563 0.22440 0.15183

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.341 0.464 0.000
O2 -1.194 0.810 0.000
O3 0.341 -0.766 1.307
O4 0.341 -0.766 -1.307
H5 -0.683 -0.816 1.431
H6 -0.683 -0.816 -1.431

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.57391.79461.79462.17592.1759
O21.57392.55922.55922.22512.2251
O31.79462.55922.61371.03332.9238
O41.79462.55922.61372.92381.0333
H52.17592.22511.03332.92382.8622
H62.17592.22512.92381.03332.8622

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 96.910 S1 O4 H6 96.910
O2 S1 O3 98.670 O2 S1 O4 98.670
O3 S1 O4 93.472
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability