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

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

Conformer 2 (CS)

Jump to S1C1
Energy calculated at CCD/6-31G
 hartrees
Energy at 0K-623.423433
Energy at 298.15K-623.426760
HF Energy-622.957710
Nuclear repulsion energy177.125854
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 CCD/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' 3545 3401 47.74      
2 A' 1202 1153 29.61      
3 A' 910 873 77.86      
4 A' 652 626 88.63      
5 A' 424 407 170.55      
6 A' 349 335 98.38      
7 A' 240 230 11.06      
8 A" 3542 3399 49.72      
9 A" 1152 1105 48.73      
10 A" 669 642 198.64      
11 A" 353 339 124.36      
12 A" 164 157 13.87      

Unscaled Zero Point Vibrational Energy (zpe) 6600.8 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 6333.5 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 CCD/6-31G
ABC
0.23864 0.21470 0.13741

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.332 0.388 0.000
O2 -1.177 0.986 0.000
O3 0.332 -0.762 1.369
O4 0.332 -0.762 -1.369
H5 -0.605 -0.950 1.628
H6 -0.605 -0.950 -1.628

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.62311.78771.78772.30592.3059
O21.62312.68452.68452.59322.5932
O31.78772.68452.73760.99033.1456
O41.78772.68452.73763.14560.9903
H52.30592.59320.99033.14563.2561
H62.30592.59323.14560.99033.2561

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 108.799 S1 O4 H6 108.799
O2 S1 O3 103.720 O2 S1 O4 103.720
O3 S1 O4 99.938
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability