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

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

Conformer 2 (CS)

Jump to S1C1
Energy calculated at QCISD/6-31G
 hartrees
Energy at 0K-623.445103
Energy at 298.15K-623.448173
HF Energy-622.952823
Nuclear repulsion energy174.287099
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 QCISD/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' 3493 3366 35.16      
2 A' 1154 1112 9.50      
3 A' 845 814 31.75      
4 A' 599 577 77.84      
5 A' 395 381 155.16      
6 A' 317 305 92.25      
7 A' 216 208 7.06      
8 A" 3491 3363 47.70      
9 A" 1114 1073 41.01      
10 A" 630 607 161.75      
11 A" 330 318 109.38      
12 A" 129 125 19.11      

Unscaled Zero Point Vibrational Energy (zpe) 6356.1 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 6124.7 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 QCISD/6-31G
ABC
0.23197 0.20679 0.13239

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.337 0.387 0.000
O2 -1.197 1.007 0.000
O3 0.337 -0.769 1.400
O4 0.337 -0.769 -1.400
H5 -0.605 -0.970 1.641
H6 -0.605 -0.970 -1.641

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.65461.81501.81502.32842.3284
O21.65462.73252.73252.63682.6368
O31.81502.73252.79920.99313.1895
O41.81502.73252.79923.18950.9931
H52.32842.63680.99313.18953.2820
H62.32842.63683.18950.99313.2820

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 108.446 S1 O4 H6 108.446
O2 S1 O3 103.814 O2 S1 O4 103.814
O3 S1 O4 100.906
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability