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

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

Conformer 2 (CS)

Jump to S1C1
Energy calculated at QCISD(T)=FULL/cc-pVTZ
 hartrees
Energy at 0K-624.379145
Energy at 298.15K-624.382979
HF Energy-623.350133
Nuclear repulsion energy193.860732
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 QCISD(T)=FULL/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3752 3590        
2 A' 1259 1205        
3 A' 1126 1077        
4 A' 794 760        
5 A' 490 469        
6 A' 434 416        
7 A' 340 325        
8 A" 3750 3588        
9 A" 1106 1059        
10 A" 795 761        
11 A" 454 435        
12 A" 148 142        

Unscaled Zero Point Vibrational Energy (zpe) 7224.5 cm-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 6913.1 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 QCISD(T)=FULL/cc-pVTZ
ABC
0.28592 0.25950 0.16411

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.299 0.342 0.000
O2 -1.037 0.942 0.000
O3 0.299 -0.703 1.252
O4 0.299 -0.703 -1.252
H5 -0.633 -0.884 1.450
H6 -0.633 -0.884 -1.450

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.46421.63041.63042.11512.1151
O21.46422.46082.46082.36682.3668
O31.63042.46082.50350.96942.8636
O41.63042.46082.50352.86360.9694
H52.11512.36680.96942.86362.9001
H62.11512.36682.86360.96942.9001

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 106.086 S1 O4 H6 106.086
O2 S1 O3 105.224 O2 S1 O4 105.224
O3 S1 O4 100.308
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability