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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-623.906158
Energy at 298.15K-623.909991
HF Energy-623.196555
Nuclear repulsion energy191.722595
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' 3799 3576 97.57      
2 A' 1266 1192 140.60      
3 A' 1140 1073 32.24      
4 A' 797 750 158.82      
5 A' 481 453 20.17      
6 A' 455 429 160.94      
7 A' 320 301 25.54      
8 A" 3796 3574 34.52      
9 A" 1134 1068 71.52      
10 A" 799 752 331.09      
11 A" 444 418 76.62      
12 A" 170 160 22.79      

Unscaled Zero Point Vibrational Energy (zpe) 7300.4 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 6872.6 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
0.27916 0.25377 0.16040

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 0.301 0.349 0.000
O2 -1.046 0.955 0.000
O3 0.301 -0.711 1.265
O4 0.301 -0.711 -1.265
H5 -0.626 -0.923 1.467
H6 -0.626 -0.923 -1.467

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.47701.65051.65052.15172.1517
O21.47702.48832.48832.42012.4201
O31.65052.48832.53090.97222.8937
O41.65052.48832.53092.89370.9722
H52.15172.42010.97222.89372.9350
H62.15172.42012.89370.97222.9350

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 107.410 S1 O4 H6 107.410
O2 S1 O3 105.290 O2 S1 O4 105.290
O3 S1 O4 100.117
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability