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

using model chemistry: B2PLYP=FULL/6-31+G**

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/6-31+G**
Rotational Constants (cm-1) from geometry optimized at B2PLYP=FULL/6-31+G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31+G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B2PLYP=FULL/6-31+G**
 hartrees
Energy at 0K-624.695135
Energy at 298.15K-624.698700
HF Energy-624.448942
Nuclear repulsion energy190.424227
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/6-31+G**
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' 3726 3543 106.51      
2 A' 1216 1156 175.14      
3 A' 1091 1038 24.50      
4 A' 739 703 169.21      
5 A' 463 440 18.26      
6 A' 408 388 153.95      
7 A' 316 301 23.60      
8 A" 3723 3541 47.72      
9 A" 1067 1014 53.06      
10 A" 732 697 387.38      
11 A" 421 401 55.50      
12 A" 95 90 31.16      

Unscaled Zero Point Vibrational Energy (zpe) 6997.8 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 6654.9 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/6-31+G**
ABC
0.27599 0.24990 0.15726

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.299 0.345 0.000
O2 -1.040 0.978 0.000
O3 0.299 -0.717 1.278
O4 0.299 -0.717 -1.278
H5 -0.624 -0.937 1.504
H6 -0.624 -0.937 -1.504

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.48131.66151.66152.18112.1811
O21.48132.51002.51002.47032.4703
O31.66152.51002.55550.97562.9391
O41.66152.51002.55552.93910.9756
H52.18112.47030.97562.93913.0079
H62.18112.47032.93910.97563.0079

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 108.800 S1 O4 H6 108.800
O2 S1 O3 105.861 O2 S1 O4 105.861
O3 S1 O4 100.531
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability