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

using model chemistry: QCISD/6-311G**

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/6-311G**
Rotational Constants (cm-1) from geometry optimized at QCISD/6-311G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at QCISD/6-311G**
 hartrees
Energy at 0K-624.033608
Energy at 298.15K-624.037465
HF Energy-623.273054
Nuclear repulsion energy193.052118
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/6-311G**
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' 3809 3634 103.11      
2 A' 1251 1193 148.02      
3 A' 1127 1075 27.93      
4 A' 785 749 166.51      
5 A' 488 466 24.39      
6 A' 455 434 155.02      
7 A' 328 313 29.74      
8 A" 3806 3632 32.59      
9 A" 1105 1054 65.81      
10 A" 782 746 339.75      
11 A" 447 426 72.16      
12 A" 173 165 28.00      

Unscaled Zero Point Vibrational Energy (zpe) 7277.5 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 6943.5 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 QCISD/6-311G**
ABC
0.28271 0.25749 0.16264

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.298 0.347 0.000
O2 -1.036 0.952 0.000
O3 0.298 -0.706 1.257
O4 0.298 -0.706 -1.257
H5 -0.622 -0.936 1.446
H6 -0.622 -0.936 -1.446

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.46461.63981.63982.14092.1409
O21.46462.47152.47152.41372.4137
O31.63982.47152.51360.96692.8645
O41.63982.47152.51362.86450.9669
H52.14092.41370.96692.86452.8924
H62.14092.41372.86450.96692.8924

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 107.613 S1 O4 H6 107.613
O2 S1 O3 105.383 O2 S1 O4 105.383
O3 S1 O4 100.068
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability