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

using model chemistry: B2PLYP=FULL/3-21G*

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 B2PLYP=FULL/3-21G*
Rotational Constants (cm-1) from geometry optimized at B2PLYP=FULL/3-21G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B2PLYP=FULL/3-21G*
 hartrees
Energy at 0K-621.513803
Energy at 298.15K-621.517640
HF Energy-621.337801
Nuclear repulsion energy190.638454
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 B2PLYP=FULL/3-21G*
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' 3392 3392 20.13      
2 A' 1239 1239 121.35      
3 A' 1113 1113 5.21      
4 A' 765 765 153.25      
5 A' 507 507 99.50      
6 A' 436 436 105.10      
7 A' 294 294 26.08      
8 A" 3391 3391 9.89      
9 A" 1078 1078 47.38      
10 A" 778 778 342.99      
11 A" 466 466 94.66      
12 A" 198 198 12.91      

Unscaled Zero Point Vibrational Energy (zpe) 6828.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6828.4 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 B2PLYP=FULL/3-21G*
ABC
0.27833 0.24958 0.15858

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.300 0.346 0.000
O2 -1.042 0.966 0.000
O3 0.300 -0.705 1.277
O4 0.300 -0.705 -1.277
H5 -0.635 -0.998 1.496
H6 -0.635 -0.998 -1.496

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.47901.65361.65362.21812.2181
O21.47902.49512.49512.50292.5029
O31.65362.49512.55311.00422.9404
O41.65362.49512.55312.94041.0042
H52.21812.50291.00422.94042.9914
H62.21812.50292.94041.00422.9914

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 110.756 S1 O4 H6 110.756
O2 S1 O3 105.458 O2 S1 O4 105.458
O3 S1 O4 101.067
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability