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

using model chemistry: MP2/6-31+G**

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 MP2/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP2/6-31+G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-623.914752
Energy at 298.15K-623.918275
HF Energy-623.204749
Nuclear repulsion energy190.557827
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 MP2/6-31+G**
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' 3740 3518 114.55      
2 A' 1250 1175 206.43      
3 A' 1108 1043 14.42      
4 A' 753 709 194.47      
5 A' 472 444 21.47      
6 A' 414 389 150.81      
7 A' 318 299 26.53      
8 A" 3738 3516 48.56      
9 A" 1070 1006 54.14      
10 A" 740 696 408.57      
11 A" 426 401 55.84      
12 A" 53 50 33.34      

Unscaled Zero Point Vibrational Energy (zpe) 7040.7 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 6622.5 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 MP2/6-31+G**
ABC
0.27540 0.25107 0.15756

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.299 0.346 0.000
O2 -1.037 0.982 0.000
O3 0.299 -0.718 1.275
O4 0.299 -0.718 -1.275
H5 -0.627 -0.947 1.487
H6 -0.627 -0.947 -1.487

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.47961.66081.66082.17742.1774
O21.47962.51032.51032.47022.4702
O31.66082.51032.55000.97712.9224
O41.66082.51032.55002.92240.9771
H52.17742.47020.97712.92242.9748
H62.17742.47022.92240.97712.9748

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 108.468 S1 O4 H6 108.468
O2 S1 O3 105.996 O2 S1 O4 105.996
O3 S1 O4 100.298
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability