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

using model chemistry: MP2/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 MP2/cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at MP2/cc-pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at MP2/cc-pVTZ
 hartrees
Energy at 0K-624.257476
Energy at 298.15K-624.261295
HF Energy-623.349506
Nuclear repulsion energy193.558869
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 MP2/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' 3726 3538 117.81      
2 A' 1279 1215 157.18      
3 A' 1127 1070 10.90      
4 A' 792 752 156.09      
5 A' 491 466 15.78      
6 A' 428 407 121.47      
7 A' 340 323 28.06      
8 A" 3723 3535 47.58      
9 A" 1096 1041 57.69      
10 A" 784 744 352.50      
11 A" 453 430 52.66      
12 A" 145 138 18.68      

Unscaled Zero Point Vibrational Energy (zpe) 7192.2 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 6829.0 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 MP2/cc-pVTZ
ABC
0.28491 0.25889 0.16323

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.298 0.340 0.000
O2 -1.032 0.952 0.000
O3 0.298 -0.705 1.255
O4 0.298 -0.705 -1.255
H5 -0.637 -0.888 1.453
H6 -0.637 -0.888 -1.453

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.46391.63311.63312.11932.1193
O21.46392.46772.46772.37742.3774
O31.63312.46772.50930.97242.8701
O41.63312.46772.50932.87010.9724
H52.11932.37740.97242.87012.9060
H62.11932.37742.87010.97242.9060

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 106.063 S1 O4 H6 106.063
O2 S1 O3 105.524 O2 S1 O4 105.524
O3 S1 O4 100.395
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability