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

using model chemistry: MP2/6-31G*

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

Conformer 2 (CS)

Jump to S1C1
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-623.867778
Energy at 298.15K-623.871556
HF Energy-623.182049
Nuclear repulsion energy191.062623
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 MP2/6-31G*
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' 3639 3432 110.63      
2 A' 1294 1220 172.58      
3 A' 1157 1091 13.00      
4 A' 783 739 178.81      
5 A' 481 453 35.15      
6 A' 452 426 151.06      
7 A' 312 295 21.31      
8 A" 3637 3429 41.17      
9 A" 1130 1066 78.58      
10 A" 776 732 361.26      
11 A" 441 416 70.51      
12 A" 158 149 24.59      

Unscaled Zero Point Vibrational Energy (zpe) 7129.8 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 6723.4 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 MP2/6-31G*
ABC
0.27769 0.25185 0.15884

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.299 0.347 0.000
O2 -1.038 0.970 0.000
O3 0.299 -0.715 1.273
O4 0.299 -0.715 -1.273
H5 -0.640 -0.930 1.473
H6 -0.640 -0.930 -1.473

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.47521.65731.65732.16362.1636
O21.47522.49922.49922.43672.4367
O31.65732.49922.54520.98382.9095
O41.65732.49922.54522.90950.9838
H52.16362.43670.98382.90952.9457
H62.16362.43672.90950.98382.9457

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 107.237 S1 O4 H6 107.237
O2 S1 O3 105.701 O2 S1 O4 105.701
O3 S1 O4 100.323
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability