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-624.021314
Energy at 298.15K-624.025238
HF Energy-623.274378
Nuclear repulsion energy193.929689
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' 3841 3668 112.95      
2 A' 1287 1229 190.77      
3 A' 1148 1096 18.66      
4 A' 808 772 178.22      
5 A' 501 478 27.26      
6 A' 465 444 159.27      
7 A' 336 321 32.78      
8 A" 3838 3666 34.75      
9 A" 1115 1065 69.16      
10 A" 799 763 355.07      
11 A" 456 435 75.10      
12 A" 181 173 29.07      

Unscaled Zero Point Vibrational Energy (zpe) 7386.1 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 7054.4 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
0.28498 0.26018 0.16415

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 0.346 0.000
O2 -1.029 0.950 0.000
O3 0.296 -0.704 1.250
O4 0.296 -0.704 -1.250
H5 -0.620 -0.938 1.444
H6 -0.620 -0.938 -1.444

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.45651.63231.63232.13822.1382
O21.45652.46052.46052.41152.4115
O31.63232.46052.49960.96522.8546
O41.63232.46052.49962.85460.9652
H52.13822.41150.96522.85462.8873
H62.13822.41152.85460.96522.8873

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 108.041 S1 O4 H6 108.041
O2 S1 O3 105.468 O2 S1 O4 105.468
O3 S1 O4 99.934
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability