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

using model chemistry: wB97X-D/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 wB97X-D/aug-cc-pVTZ
 hartrees
Energy at 0K-625.072926
Energy at 298.15K 
HF Energy-625.072926
Nuclear repulsion energy193.488744
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/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' 3853 3685 109.11      
2 A' 1318 1261 138.16      
3 A' 1135 1086 147.38      
4 A' 786 751 103.04      
5 A' 515 493 6.58      
6 A' 377 360 0.95      
7 A' 243 232 105.46      
8 A" 3849 3682 80.12      
9 A" 1085 1038 145.85      
10 A" 763 729 243.89      
11 A" 440 421 1.22      
12 A" 165i 158i 68.99      

Unscaled Zero Point Vibrational Energy (zpe) 7098.4 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 6790.4 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/aug-cc-pVTZ
ABC
0.28126 0.26523 0.16071

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.215 0.375 0.000
O2 -1.140 0.875 0.000
O3 0.215 -0.710 1.246
O4 0.215 -0.710 -1.246
H5 1.124 -0.814 1.548
H6 1.124 -0.814 -1.548

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.44471.65201.65202.15292.1529
O21.44472.42932.42933.22093.2209
O31.65202.42932.49110.96332.9395
O41.65202.42932.49112.93950.9633
H52.15293.22090.96332.93953.0960
H62.15293.22092.93950.96333.0960

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 107.898 S1 O4 H6 107.898
O2 S1 O3 103.144 O2 S1 O4 103.144
O3 S1 O4 97.873
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.150      
2 O -0.706      
3 O -0.406      
4 O -0.406      
5 H 0.183      
6 H 0.183      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  4.876 -0.960 0.000 4.970
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.747 -1.013 0.000
y -1.013 -31.074 0.000
z 0.000 0.000 -26.934
Traceless
 xyz
x 1.257 -1.013 0.000
y -1.013 -3.733 0.000
z 0.000 0.000 2.476
Polar
3z2-r24.952
x2-y23.327
xy-1.013
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.258 -0.730 0.000
y -0.730 5.089 0.000
z 0.000 0.000 5.643


<r2> (average value of r2) Å2
<r2> 79.335
(<r2>)1/2 8.907

Conformer 2 (CS)

Jump to S1C1
Energy calculated at wB97X-D/aug-cc-pVTZ
 hartrees
Energy at 0K-625.081006
Energy at 298.15K-625.084789
HF Energy-625.081006
Nuclear repulsion energy194.129038
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/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' 3781 3617 108.39      
2 A' 1260 1206 188.74      
3 A' 1119 1071 12.38      
4 A' 799 764 148.82      
5 A' 495 474 19.74      
6 A' 412 394 104.90      
7 A' 340 325 43.51      
8 A" 3778 3614 47.03      
9 A" 1095 1047 61.86      
10 A" 790 756 345.22      
11 A" 449 429 50.87      
12 A" 131 125 22.18      

Unscaled Zero Point Vibrational Energy (zpe) 7224.8 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 6911.2 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 wB97X-D/aug-cc-pVTZ
ABC
0.28682 0.26027 0.16411

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.291 0.324 0.000
O2 -1.010 0.978 0.000
O3 0.291 -0.700 1.252
O4 0.291 -0.700 -1.252
H5 -0.621 -0.902 1.496
H6 -0.621 -0.902 -1.496

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.45591.61761.61762.13912.1391
O21.45592.46492.46492.43402.4340
O31.61762.46492.50310.96622.9022
O41.61762.46492.50312.90220.9662
H52.13912.43400.96622.90222.9920
H62.13912.43402.90220.96622.9920

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 109.157 S1 O4 H6 109.157
O2 S1 O3 106.523 O2 S1 O4 106.523
O3 S1 O4 101.378
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.214      
2 O -0.735      
3 O -0.422      
4 O -0.422      
5 H 0.183      
6 H 0.183      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.689 -1.470 0.000 1.623
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.543 5.258 0.000
y 5.258 -30.435 0.000
z 0.000 0.000 -28.086
Traceless
 xyz
x -1.282 5.258 0.000
y 5.258 -1.120 0.000
z 0.000 0.000 2.403
Polar
3z2-r24.806
x2-y2-0.108
xy5.258
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.965 -0.330 0.000
y -0.330 5.082 0.000
z 0.000 0.000 5.508


<r2> (average value of r2) Å2
<r2> 78.518
(<r2>)1/2 8.861