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

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

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B2PLYP=FULL/6-31G
 hartrees
Energy at 0K-624.400423
Energy at 298.15K-624.403504
HF Energy-624.223222
Nuclear repulsion energy175.126203
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/6-31G
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' 3500 3500 33.56      
2 A' 1133 1133 28.18      
3 A' 939 939 56.22      
4 A' 603 603 111.29      
5 A' 397 397 137.32      
6 A' 319 319 95.93      
7 A' 211 211 3.84      
8 A" 3497 3497 47.04      
9 A" 1079 1079 46.58      
10 A" 608 608 235.34      
11 A" 333 333 87.01      
12 A" 131 131 20.88      

Unscaled Zero Point Vibrational Energy (zpe) 6374.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6374.3 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/6-31G
ABC
0.23479 0.20807 0.13254

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.327 0.382 0.000
O2 -1.155 1.033 0.000
O3 0.327 -0.775 1.401
O4 0.327 -0.775 -1.401
H5 -0.612 -0.992 1.634
H6 -0.612 -0.992 -1.634

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.61901.81701.81702.33252.3325
O21.61902.72572.72572.65842.6584
O31.81702.72572.80280.99203.1846
O41.81702.72572.80283.18460.9920
H52.33252.65840.99203.18463.2674
H62.33252.65843.18460.99203.2674

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 108.684 S1 O4 H6 108.684
O2 S1 O3 104.836 O2 S1 O4 104.836
O3 S1 O4 100.933
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability