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

using model chemistry: wB97X-D/6-311G**

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 wB97X-D/6-311G**
 hartrees
Energy at 0K-624.997852
Energy at 298.15K 
HF Energy-624.997852
Nuclear repulsion energy192.574454
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 wB97X-D/6-311G**
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' 3875 3706 109.81      
2 A' 1312 1255 141.37      
3 A' 1105 1057 153.55      
4 A' 773 739 110.53      
5 A' 505 483 9.96      
6 A' 370 354 0.87      
7 A' 215 206 135.14      
8 A" 3870 3702 65.18      
9 A" 1047 1001 161.07      
10 A" 749 716 252.16      
11 A" 427 408 1.52      
12 A" 214i 204i 89.32      

Unscaled Zero Point Vibrational Energy (zpe) 7017.0 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 6711.7 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 wB97X-D/6-311G**
ABC
0.27704 0.26390 0.15858

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.212 0.368 0.000
O2 -1.129 0.911 0.000
O3 0.212 -0.719 1.253
O4 0.212 -0.719 -1.253
H5 1.121 -0.835 1.549
H6 1.121 -0.835 -1.549

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.44681.65911.65912.16182.1618
O21.44682.45512.45513.24213.2421
O31.65912.45512.50600.96302.9482
O41.65912.45512.50602.94820.9630
H52.16183.24210.96302.94823.0983
H62.16183.24212.94820.96303.0983

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 108.112 S1 O4 H6 108.112
O2 S1 O3 104.248 O2 S1 O4 104.248
O3 S1 O4 98.091
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.870      
2 O -0.486      
3 O -0.481      
4 O -0.481      
5 H 0.288      
6 H 0.288      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  5.438 -0.694 0.000 5.482
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.233 -0.813 0.000
y -0.813 -31.188 0.000
z 0.000 0.000 -27.211
Traceless
 xyz
x 1.967 -0.813 0.000
y -0.813 -3.966 0.000
z 0.000 0.000 1.999
Polar
3z2-r23.998
x2-y23.956
xy-0.813
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.082 -0.940 0.000
y -0.940 3.776 0.000
z 0.000 0.000 4.404


<r2> (average value of r2) Å2
<r2> 79.985
(<r2>)1/2 8.943

Conformer 2 (CS)

Jump to S1C1
Energy calculated at wB97X-D/6-311G**
 hartrees
Energy at 0K-625.009009
Energy at 298.15K-625.012824
HF Energy-625.009009
Nuclear repulsion energy193.052377
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 wB97X-D/6-311G**
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' 3799 3633 119.10      
2 A' 1257 1202 184.02      
3 A' 1116 1067 11.33      
4 A' 784 750 173.90      
5 A' 486 465 20.78      
6 A' 442 423 161.44      
7 A' 325 311 31.71      
8 A" 3796 3631 36.64      
9 A" 1079 1033 64.64      
10 A" 772 738 371.27      
11 A" 444 425 72.54      
12 A" 164 157 29.09      

Unscaled Zero Point Vibrational Energy (zpe) 7231.0 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 6916.5 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 wB97X-D/6-311G**
ABC
0.28337 0.25705 0.16215

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.292 0.329 0.000
O2 -1.014 0.976 0.000
O3 0.292 -0.702 1.256
O4 0.292 -0.702 -1.256
H5 -0.617 -0.921 1.501
H6 -0.617 -0.921 -1.501

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.45781.62541.62542.15452.1545
O21.45782.46982.46982.45082.4508
O31.62542.46982.51300.96692.9115
O41.62542.46982.51302.91150.9669
H52.15452.45080.96692.91153.0012
H62.15452.45082.91150.96693.0012

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 109.810 S1 O4 H6 109.810
O2 S1 O3 106.336 O2 S1 O4 106.336
O3 S1 O4 101.257
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.972      
2 O -0.570      
3 O -0.489      
4 O -0.489      
5 H 0.288      
6 H 0.288      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.925 -1.436 0.000 1.708
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.542 6.104 0.000
y 6.104 -30.308 0.000
z 0.000 0.000 -28.757
Traceless
 xyz
x -1.009 6.104 0.000
y 6.104 -0.659 0.000
z 0.000 0.000 1.668
Polar
3z2-r23.335
x2-y2-0.233
xy6.104
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.830 -0.296 0.000
y -0.296 3.841 0.000
z 0.000 0.000 4.261


<r2> (average value of r2) Å2
<r2> 79.368
(<r2>)1/2 8.909