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

using model chemistry: MP2/aug-cc-pVDZ

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

Conformer 2 (CS)

Jump to S1C1
Energy calculated at MP2/aug-cc-pVDZ
 hartrees
Energy at 0K-624.018779
Energy at 298.15K-624.022373
HF Energy-623.248654
Nuclear repulsion energy188.228530
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/aug-cc-pVDZ
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' 3678 3527 102.42      
2 A' 1224 1174 151.57      
3 A' 1097 1052 35.16      
4 A' 729 699 154.34      
5 A' 448 430 13.59      
6 A' 389 373 130.67      
7 A' 314 302 9.79      
8 A" 3676 3525 54.99      
9 A" 1098 1053 54.53      
10 A" 717 688 342.59      
11 A" 408 391 36.85      
12 A" 129 124 19.45      

Unscaled Zero Point Vibrational Energy (zpe) 6953.8 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 6668.7 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 MP2/aug-cc-pVDZ
ABC
0.26890 0.24457 0.15368

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.304 0.351 0.000
O2 -1.056 0.985 0.000
O3 0.304 -0.732 1.292
O4 0.304 -0.732 -1.292
H5 -0.638 -0.894 1.504
H6 -0.638 -0.894 -1.504

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.49981.68601.68602.16772.1677
O21.49982.54252.54252.44252.4425
O31.68602.54252.58420.97902.9547
O41.68602.54252.58422.95470.9790
H52.16772.44250.97902.95473.0074
H62.16772.44252.95470.97903.0074

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 105.790 S1 O4 H6 105.790
O2 S1 O3 105.749 O2 S1 O4 105.749
O3 S1 O4 100.060
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability