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

using model chemistry: B97D3/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no CS 1A'
1 2 yes CS 1A'

Conformer 1 (CS)

Jump to S1C2
Energy calculated at B97D3/aug-cc-pVTZ
 hartrees
Energy at 0K-625.050082
Energy at 298.15K 
HF Energy-625.050082
Nuclear repulsion energy189.422860
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 B97D3/aug-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' 3685 3629 69.13      
2 A' 1233 1214 96.91      
3 A' 1090 1073 115.13      
4 A' 683 673 94.58      
5 A' 468 461 7.52      
6 A' 333 328 4.24      
7 A' 261 257 89.15      
8 A" 3681 3625 53.17      
9 A" 1049 1033 121.62      
10 A" 655 645 224.91      
11 A" 410 404 5.20      
12 A" 135i 133i 56.47      

Unscaled Zero Point Vibrational Energy (zpe) 6706.2 cm-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 6603.6 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 B97D3/aug-cc-pVTZ
ABC
0.27258 0.25031 0.15363

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.215 0.375 0.000
O2 -1.145 0.899 0.000
O3 0.215 -0.719 1.284
O4 0.215 -0.719 -1.284
H5 1.138 -0.842 1.561
H6 1.138 -0.842 -1.561

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.45781.68661.68662.18402.1840
O21.45782.47312.47313.26843.2684
O31.68662.47312.56710.97172.9930
O41.68662.47312.56712.99300.9717
H52.18403.26840.97172.99303.1219
H62.18403.26842.99300.97173.1219

picture of Sulfurous acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 O3 H5 107.424 S1 O4 H6 107.424
O2 S1 O3 103.478 O2 S1 O4 103.478
O3 S1 O4 99.113
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.144      
2 O -0.667      
3 O -0.414      
4 O -0.414      
5 H 0.176      
6 H 0.176      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  4.594 -0.794 0.000 4.662
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.571 -1.206 0.000
y -1.206 -30.892 0.000
z 0.000 0.000 -28.138
Traceless
 xyz
x 1.944 -1.206 0.000
y -1.206 -3.037 0.000
z 0.000 0.000 1.093
Polar
3z2-r22.186
x2-y23.321
xy-1.206
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.654 -0.877 0.000
y -0.877 5.536 0.000
z 0.000 0.000 6.238


<r2> (average value of r2) Å2
<r2> 82.234
(<r2>)1/2 9.068

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B97D3/aug-cc-pVTZ
 hartrees
Energy at 0K-625.056504
Energy at 298.15K-625.060014
HF Energy-625.056504
Nuclear repulsion energy190.067333
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 B97D3/aug-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' 3625 3569 68.88      
2 A' 1196 1178 145.98      
3 A' 1070 1054 21.58      
4 A' 693 683 127.74      
5 A' 450 443 11.29      
6 A' 375 369 110.01      
7 A' 314 309 19.79      
8 A" 3622 3567 35.75      
9 A" 1059 1043 46.40      
10 A" 684 673 329.44      
11 A" 412 405 29.53      
12 A" 111 109 20.17      

Unscaled Zero Point Vibrational Energy (zpe) 6804.7 cm-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 6700.6 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 B97D3/aug-cc-pVTZ
ABC
0.27625 0.24770 0.15605

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.298 0.343 0.000
O2 -1.033 0.983 0.000
O3 0.298 -0.722 1.286
O4 0.298 -0.722 -1.286
H5 -0.635 -0.902 1.509
H6 -0.635 -0.902 -1.509

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.47671.67001.67002.16692.1669
O21.47672.51652.51652.44702.4470
O31.67002.51652.57290.97532.9520
O41.67002.51652.57292.95200.9753
H52.16692.44700.97532.95203.0171
H62.16692.44702.95200.97533.0171

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 107.049 S1 O4 H6 107.049
O2 S1 O3 106.045 O2 S1 O4 106.045
O3 S1 O4 100.766
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.215      
2 O -0.710      
3 O -0.424      
4 O -0.424      
5 H 0.172      
6 H 0.172      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.778 -1.197 0.000 1.428
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.358 5.100 0.000
y 5.100 -30.732 0.000
z 0.000 0.000 -28.602
Traceless
 xyz
x -0.691 5.100 0.000
y 5.100 -1.252 0.000
z 0.000 0.000 1.943
Polar
3z2-r23.886
x2-y20.374
xy5.100
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.275 -0.397 0.000
y -0.397 5.543 0.000
z 0.000 0.000 6.108


<r2> (average value of r2) Å2
<r2> 81.463
(<r2>)1/2 9.026