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

using model chemistry: wB97X-D/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/cc-pVTZ
 hartrees
Energy at 0K-625.064777
Energy at 298.15K 
HF Energy-625.064777
Nuclear repulsion energy193.632342
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/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' 3863 3693 108.17      
2 A' 1331 1272 130.03      
3 A' 1139 1089 148.59      
4 A' 794 760 103.98      
5 A' 517 494 6.59      
6 A' 377 361 0.65      
7 A' 246 236 108.63      
8 A" 3859 3689 74.50      
9 A" 1089 1041 145.63      
10 A" 772 738 244.76      
11 A" 442 422 1.12      
12 A" 170i 163i 71.11      

Unscaled Zero Point Vibrational Energy (zpe) 7129.4 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 6815.7 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/cc-pVTZ
ABC
0.28150 0.26580 0.16090

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.214 0.374 0.000
O2 -1.139 0.876 0.000
O3 0.214 -0.711 1.244
O4 0.214 -0.711 -1.244
H5 1.125 -0.813 1.541
H6 1.125 -0.813 -1.541

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.44361.65071.65072.14762.1476
O21.44362.42862.42863.21753.2175
O31.65072.42862.48870.96282.9318
O41.65072.42862.48872.93180.9628
H52.14763.21750.96282.93183.0813
H62.14763.21752.93180.96283.0813

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 107.586 S1 O4 H6 107.586
O2 S1 O3 103.208 O2 S1 O4 103.208
O3 S1 O4 97.846
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.652      
2 O -0.428      
3 O -0.299      
4 O -0.299      
5 H 0.187      
6 H 0.187      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  4.920 -0.957 0.000 5.012
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.195 -0.941 0.000
y -0.941 -30.551 0.000
z 0.000 0.000 -26.649
Traceless
 xyz
x 1.405 -0.941 0.000
y -0.941 -3.629 0.000
z 0.000 0.000 2.224
Polar
3z2-r24.447
x2-y23.356
xy-0.941
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.504 -0.808 0.000
y -0.808 4.182 0.000
z 0.000 0.000 4.804


<r2> (average value of r2) Å2
<r2> 78.952
(<r2>)1/2 8.886

Conformer 2 (CS)

Jump to S1C1
Energy calculated at wB97X-D/cc-pVTZ
 hartrees
Energy at 0K-625.073897
Energy at 298.15K-625.077736
HF Energy-625.073897
Nuclear repulsion energy194.280332
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/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' 3787 3620 110.28      
2 A' 1273 1217 177.60      
3 A' 1128 1078 10.15      
4 A' 806 771 151.00      
5 A' 497 475 19.17      
6 A' 426 407 115.94      
7 A' 340 325 37.17      
8 A" 3784 3617 41.21      
9 A" 1099 1051 61.32      
10 A" 798 763 347.08      
11 A" 455 435 56.47      
12 A" 149 142 22.22      

Unscaled Zero Point Vibrational Energy (zpe) 7270.6 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 6950.7 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/cc-pVTZ
ABC
0.28744 0.26043 0.16447

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.292 0.325 0.000
O2 -1.010 0.974 0.000
O3 0.292 -0.700 1.251
O4 0.292 -0.700 -1.251
H5 -0.623 -0.902 1.488
H6 -0.623 -0.902 -1.488

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.45471.61711.61712.13452.1345
O21.45472.46212.46212.42582.4258
O31.61712.46212.50140.96602.8943
O41.61712.46212.50142.89430.9660
H52.13452.42580.96602.89432.9759
H62.13452.42582.89430.96602.9759

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 108.820 S1 O4 H6 108.820
O2 S1 O3 106.430 O2 S1 O4 106.430
O3 S1 O4 101.323
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.756      
2 O -0.490      
3 O -0.331      
4 O -0.331      
5 H 0.198      
6 H 0.198      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.752 -1.489 0.000 1.668
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.044 5.319 0.000
y 5.319 -30.069 0.000
z 0.000 0.000 -27.898
Traceless
 xyz
x -1.060 5.319 0.000
y 5.319 -1.098 0.000
z 0.000 0.000 2.158
Polar
3z2-r24.316
x2-y20.025
xy5.319
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.220 -0.306 0.000
y -0.306 4.227 0.000
z 0.000 0.000 4.694


<r2> (average value of r2) Å2
<r2> 78.176
(<r2>)1/2 8.842