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: CID/3-21G*

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 CID/3-21G*
Rotational Constants (cm-1) from geometry optimized at CID/3-21G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-620.554262
Energy at 298.15K-620.558340
HF Energy-620.121515
Nuclear repulsion energy193.571701
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 CID/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3582 3333 46.72      
2 A' 1317 1225 185.20      
3 A' 1176 1094 5.22      
4 A' 862 802 181.55      
5 A' 533 496 100.96      
6 A' 493 459 140.95      
7 A' 332 309 43.06      
8 A" 3578 3330 18.09      
9 A" 1135 1056 58.39      
10 A" 865 805 380.35      
11 A" 497 462 121.61      
12 A" 216 201 22.48      

Unscaled Zero Point Vibrational Energy (zpe) 7292.9 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 6786.1 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 CID/3-21G*
ABC
0.28471 0.25933 0.16419

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.297 0.347 0.000
O2 -1.033 0.950 0.000
O3 0.297 -0.696 1.248
O4 0.297 -0.696 -1.248
H5 -0.614 -1.007 1.485
H6 -0.614 -1.007 -1.485

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.46051.62571.62572.20602.2060
O21.46052.45642.45642.49212.4921
O31.62572.45642.49510.99112.8969
O41.62572.45642.49512.89690.9911
H52.20602.49210.99112.89692.9697
H62.20602.49212.89690.99112.9697

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 112.652 S1 O4 H6 112.652
O2 S1 O3 105.358 O2 S1 O4 105.358
O3 S1 O4 100.237
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability