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

using model chemistry: QCISD/6-31G(2df,p)

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(2df,p)
Rotational Constants (cm-1) from geometry optimized at QCISD/6-31G(2df,p)
See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G(2df,p)
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at QCISD/6-31G(2df,p)
 hartrees
Energy at 0K-624.111704
Energy at 298.15K-624.115615
HF Energy-623.248804
Nuclear repulsion energy194.914710
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(2df,p)
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' 3795 3595 116.03      
2 A' 1287 1219 148.95      
3 A' 1152 1091 14.14      
4 A' 819 776 135.61      
5 A' 501 475 15.75      
6 A' 450 426 128.55      
7 A' 342 324 28.49      
8 A" 3791 3592 40.72      
9 A" 1132 1072 65.97      
10 A" 823 780 310.12      
11 A" 464 439 61.47      
12 A" 169 160 20.39      

Unscaled Zero Point Vibrational Energy (zpe) 7361.6 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 6974.3 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(2df,p)
ABC
0.28878 0.26269 0.16593

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.297 0.340 0.000
O2 -1.029 0.941 0.000
O3 0.297 -0.698 1.244
O4 0.297 -0.698 -1.244
H5 -0.628 -0.899 1.447
H6 -0.628 -0.899 -1.447

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.45591.61981.61982.11712.1171
O21.45592.44752.44752.37432.3743
O31.61982.44752.48730.96792.8519
O41.61982.44752.48732.85190.9679
H52.11712.37430.96792.85192.8932
H62.11712.37432.85190.96792.8932

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 107.093 S1 O4 H6 107.093
O2 S1 O3 105.332 O2 S1 O4 105.332
O3 S1 O4 100.314
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability