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

using model chemistry: B97D3/6-311+G(3df,2p)

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 B97D3/6-311+G(3df,2p)
 hartrees
Energy at 0K-625.048699
Energy at 298.15K 
HF Energy-625.048699
Nuclear repulsion energy191.155405
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 B97D3/6-311+G(3df,2p)
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' 3707 3659 75.00      
2 A' 1253 1237 102.79      
3 A' 1089 1075 116.26      
4 A' 692 683 93.59      
5 A' 478 472 6.81      
6 A' 339 334 3.08      
7 A' 257 253 97.08      
8 A" 3703 3655 54.59      
9 A" 1045 1031 127.79      
10 A" 665 656 231.69      
11 A" 418 412 4.50      
12 A" 172i 170i 60.88      

Unscaled Zero Point Vibrational Energy (zpe) 6736.8 cm-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 6649.2 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 B97D3/6-311+G(3df,2p)
ABC
0.27742 0.25550 0.15641

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.213 0.370 0.000
O2 -1.134 0.895 0.000
O3 0.213 -0.712 1.270
O4 0.213 -0.712 -1.270
H5 1.132 -0.839 1.554
H6 1.132 -0.839 -1.554

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.44501.66871.66872.17292.1729
O21.44502.45152.45153.24893.2489
O31.66872.45152.54080.97072.9731
O41.66872.45152.54082.97310.9707
H52.17293.24890.97072.97313.1080
H62.17293.24892.97310.97073.1080

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 107.679 S1 O4 H6 107.679
O2 S1 O3 103.158 O2 S1 O4 103.158
O3 S1 O4 98.752
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.563      
2 O -0.352      
3 O -0.329      
4 O -0.329      
5 H 0.223      
6 H 0.223      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  4.583 -0.910 0.000 4.673
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.473 -1.336 0.000
y -1.336 -30.844 0.000
z 0.000 0.000 -27.906
Traceless
 xyz
x 1.902 -1.336 0.000
y -1.336 -3.154 0.000
z 0.000 0.000 1.252
Polar
3z2-r22.504
x2-y23.370
xy-1.336
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.425 -0.834 0.000
y -0.834 5.324 0.000
z 0.000 0.000 5.982


<r2> (average value of r2) Å2
<r2> 81.015
(<r2>)1/2 9.001

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B97D3/6-311+G(3df,2p)
 hartrees
Energy at 0K-625.055172
Energy at 298.15K-625.058655
HF Energy-625.055172
Nuclear repulsion energy191.792451
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 B97D3/6-311+G(3df,2p)
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' 3642 3595 72.21      
2 A' 1212 1196 162.02      
3 A' 1078 1064 12.21      
4 A' 704 694 129.62      
5 A' 460 454 11.03      
6 A' 383 378 104.16      
7 A' 315 311 28.42      
8 A" 3640 3592 32.17      
9 A" 1053 1039 47.17      
10 A" 696 687 340.36      
11 A" 422 416 31.85      
12 A" 77 76 21.29      

Unscaled Zero Point Vibrational Energy (zpe) 6840.2 cm-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 6751.2 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 B97D3/6-311+G(3df,2p)
ABC
0.28130 0.25252 0.15892

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.295 0.338 0.000
O2 -1.021 0.979 0.000
O3 0.295 -0.714 1.274
O4 0.295 -0.714 -1.274
H5 -0.633 -0.912 1.497
H6 -0.633 -0.912 -1.497

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.46341.65221.65222.15972.1597
O21.46342.49382.49382.44272.4427
O31.65222.49382.54840.97452.9288
O41.65222.49382.54842.92880.9745
H52.15972.44270.97452.92882.9933
H62.15972.44272.92880.97452.9933

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 109.256 S1 O4 H6 109.256
O2 S1 O3 107.517 O2 S1 O4 107.517
O3 S1 O4 102.514
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.654      
2 O -0.425      
3 O -0.346      
4 O -0.346      
5 H 0.231      
6 H 0.231      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.881 -1.353 0.000 1.614
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.301 5.087 0.000
y 5.087 -30.570 0.000
z 0.000 0.000 -28.443
Traceless
 xyz
x -0.795 5.087 0.000
y 5.087 -1.198 0.000
z 0.000 0.000 1.993
Polar
3z2-r23.985
x2-y20.269
xy5.087
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.081 -0.382 0.000
y -0.382 5.330 0.000
z 0.000 0.000 5.850


<r2> (average value of r2) Å2
<r2> 80.279
(<r2>)1/2 8.960