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

using model chemistry: CCD/cc-pVTZ

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

Conformer 2 (CS)

Jump to S1C1
Energy calculated at CCD/cc-pVTZ
 hartrees
Energy at 0K-624.253765
Energy at 298.15K-624.257715
HF Energy-623.352490
Nuclear repulsion energy195.148685
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 CCD/cc-pVTZ
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' 3811 3559 122.60      
2 A' 1304 1218 181.21      
3 A' 1161 1084 15.34      
4 A' 838 783 152.05      
5 A' 512 478 22.00      
6 A' 445 415 121.57      
7 A' 353 329 37.42      
8 A" 3808 3556 47.33      
9 A" 1136 1060 64.87      
10 A" 832 777 341.92      
11 A" 470 439 63.21      
12 A" 164 153 21.45      

Unscaled Zero Point Vibrational Energy (zpe) 7417.2 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 6925.4 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 CCD/cc-pVTZ
ABC
0.28952 0.26332 0.16634

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.296 0.340 0.000
O2 -1.029 0.938 0.000
O3 0.296 -0.697 1.241
O4 0.296 -0.697 -1.241
H5 -0.625 -0.892 1.454
H6 -0.625 -0.892 -1.454

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.45471.61751.61752.11692.1169
O21.45472.44422.44422.37252.3725
O31.61752.44422.48300.96602.8556
O41.61752.44422.48302.85560.9660
H52.11692.37250.96602.85562.9083
H62.11692.37252.85560.96602.9083

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 107.356 S1 O4 H6 107.356
O2 S1 O3 105.301 O2 S1 O4 105.301
O3 S1 O4 100.267
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability