return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCD/6-311G*

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/6-311G*
Rotational Constants (cm-1) from geometry optimized at CCD/6-311G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at CCD/6-311G*
 hartrees
Energy at 0K-623.994162
Energy at 298.15K-623.998083
HF Energy-623.260944
Nuclear repulsion energy193.851932
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/6-311G*
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' 3784 3615 78.75      
2 A' 1298 1240 201.85      
3 A' 1171 1119 27.40      
4 A' 814 777 187.32      
5 A' 506 483 23.43      
6 A' 474 452 196.12      
7 A' 341 326 30.60      
8 A" 3783 3613 33.88      
9 A" 1149 1098 80.49      
10 A" 807 770 389.12      
11 A" 461 440 85.97      
12 A" 165 158 35.78      

Unscaled Zero Point Vibrational Energy (zpe) 7376.9 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 7045.7 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 CCD/6-311G*
ABC
0.28584 0.25926 0.16387

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.296 0.344 0.000
O2 -1.030 0.950 0.000
O3 0.296 -0.700 1.250
O4 0.296 -0.700 -1.250
H5 -0.607 -0.951 1.486
H6 -0.607 -0.951 -1.486

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.45761.62921.62922.16842.1684
O21.45762.45832.45832.44962.4496
O31.62922.45832.50060.96642.8923
O41.62922.45832.50062.89230.9664
H52.16842.44960.96642.89232.9719
H62.16842.44962.89230.96642.9719

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 110.715 S1 O4 H6 110.715
O2 S1 O3 105.444 O2 S1 O4 105.444
O3 S1 O4 100.248
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability