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

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

Conformer 2 (CS)

Jump to S1C1
Energy calculated at CCSD=FULL/6-31G*
 hartrees
Energy at 0K-623.899999
Energy at 298.15K-623.903857
HF Energy-623.183878
Nuclear repulsion energy192.070240
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 CCSD=FULL/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' 3669 3485 103.37      
2 A' 1293 1228 157.85      
3 A' 1161 1103 35.14      
4 A' 810 769 159.87      
5 A' 488 463 19.65      
6 A' 463 440 172.55      
7 A' 325 309 25.35      
8 A" 3666 3482 35.18      
9 A" 1158 1100 80.05      
10 A" 812 771 336.11      
11 A" 450 428 79.60      
12 A" 168 160 26.12      

Unscaled Zero Point Vibrational Energy (zpe) 7231.6 cm-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 6868.6 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 CCSD=FULL/6-31G*
ABC
0.28083 0.25448 0.16116

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.300 0.347 0.000
O2 -1.043 0.952 0.000
O3 0.300 -0.708 1.263
O4 0.300 -0.708 -1.263
H5 -0.634 -0.921 1.472
H6 -0.634 -0.921 -1.472

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.47301.64621.64622.15622.1562
O21.47302.48112.48112.41692.4169
O31.64622.48112.52630.98112.8981
O41.64622.48112.52632.89810.9811
H52.15622.41690.98112.89812.9437
H62.15622.41692.89810.98112.9437

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