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

using model chemistry: B97D3/3-21G

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 B97D3/3-21G
 hartrees
Energy at 0K-621.619686
Energy at 298.15K 
HF Energy-621.619686
Nuclear repulsion energy 
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 B97D3/3-21G
Rotational Constants (cm-1) from geometry optimized at B97D3/3-21G
See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/3-21G

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.029      
2 O -0.579      
3 O -0.562      
4 O -0.562      
5 H 0.338      
6 H 0.338      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.090 -0.846 0.000 1.379
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.330 5.931 0.000
y 5.931 -29.692 0.000
z 0.000 0.000 -29.926
Traceless
 xyz
x -0.522 5.931 0.000
y 5.931 0.436 0.000
z 0.000 0.000 0.085
Polar
3z2-r20.171
x2-y2-0.639
xy5.931
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 90.693
(<r2>)1/2 9.523

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B97D3/3-21G
 hartrees
Energy at 0K-621.619756
Energy at 298.15K-621.623055
HF Energy-621.619756
Nuclear repulsion energy 
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 B97D3/3-21G
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' 3260 3205 4.79      
2 A' 1156 1136 20.72      
3 A' 969 952 31.39      
4 A' 590 580 63.09      
5 A' 444 436 129.62      
6 A' 316 310 69.17      
7 A' 212 208 5.91      
8 A" 3258 3202 12.60      
9 A" 1097 1078 58.14      
10 A" 617 607 191.65      
11 A" 406 399 69.41      
12 A" 184 181 1.26      

Unscaled Zero Point Vibrational Energy (zpe) 6253.3 cm-1
Scaled (by 0.983) Zero Point Vibrational Energy (zpe) 6147.0 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 B97D3/3-21G
ABC
0.24891 0.20507 0.13623

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.331 0.379 0.000
O2 -1.163 0.952 0.000
O3 0.331 -0.738 1.416
O4 0.331 -0.738 -1.416
H5 -0.651 -0.938 1.577
H6 -0.651 -0.938 -1.577

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.60041.80311.80312.27792.2779
O21.60042.66302.66302.51432.5143
O31.80312.66302.83111.01613.1563
O41.80312.66302.83113.15631.0161
H52.27792.51431.01613.15633.1541
H62.27792.51433.15631.01613.1541

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 112.105 S1 O4 H6 112.105
O2 S1 O3 105.257 O2 S1 O4 105.257
O3 S1 O4 101.527
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 1.026      
2 O -0.579      
3 O -0.562      
4 O -0.562      
5 H 0.338      
6 H 0.338      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.083 -0.741 0.000 1.312
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.346 5.805 0.000
y 5.805 -29.864 0.000
z 0.000 0.000 -29.666
Traceless
 xyz
x -0.581 5.805 0.000
y 5.805 0.143 0.000
z 0.000 0.000 0.438
Polar
3z2-r20.877
x2-y2-0.483
xy5.805
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.826 -0.484 0.000
y -0.484 3.576 0.000
z 0.000 0.000 4.804


<r2> (average value of r2) Å2
<r2> 90.947
(<r2>)1/2 9.537