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

using model chemistry: MP2/CEP-121G*

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/CEP-121G*
Rotational Constants (cm-1) from geometry optimized at MP2/CEP-121G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at MP2/CEP-121G*
 hartrees
Energy at 0K-58.829637
Energy at 298.15K-58.833273
HF Energy-58.120444
Nuclear repulsion energy72.337606
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/CEP-121G*
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' 3649 3477 90.81      
2 A' 1253 1194 176.89      
3 A' 1125 1072 32.33      
4 A' 747 711 177.57      
5 A' 465 443 29.62      
6 A' 424 404 158.90      
7 A' 316 301 14.42      
8 A" 3647 3475 43.70      
9 A" 1107 1054 81.77      
10 A" 737 702 380.03      
11 A" 424 404 56.43      
12 A" 116 110 29.82      

Unscaled Zero Point Vibrational Energy (zpe) 7004.0 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 6673.4 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 MP2/CEP-121G*
ABC
0.27335 0.24613 0.15563

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.303 0.349 0.000
O2 -1.050 0.974 0.000
O3 0.303 -0.721 1.288
O4 0.303 -0.721 -1.288
H5 -0.639 -0.917 1.495
H6 -0.639 -0.917 -1.495

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.49031.67461.67462.17432.1743
O21.49032.52252.52252.44592.4459
O31.67462.52252.57580.98432.9450
O41.67462.52252.57582.94500.9843
H52.17432.44590.98432.94502.9909
H62.17432.44592.94500.98432.9909

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 106.828 S1 O4 H6 106.828
O2 S1 O3 105.546 O2 S1 O4 105.546
O3 S1 O4 100.546
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability