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

using model chemistry: HF/Def2TZVPP

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 HF/Def2TZVPP
 hartrees
Energy at 0K-623.363449
Energy at 298.15K 
HF Energy-623.363449
Nuclear repulsion energy198.775753
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 HF/Def2TZVPP
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' 4134 3747 184.54      
2 A' 1422 1288 196.41      
3 A' 1234 1119 221.77      
4 A' 910 825 112.76      
5 A' 596 540 10.38      
6 A' 436 395 1.51      
7 A' 264 240 131.65      
8 A" 4129 3743 117.77      
9 A" 1179 1069 193.89      
10 A" 890 807 274.83      
11 A" 499 452 0.01      
12 A" 190i 172i 90.90      

Unscaled Zero Point Vibrational Energy (zpe) 7751.8 cm-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 7026.2 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 HF/Def2TZVPP
ABC
0.29572 0.28203 0.16881

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.209 0.361 0.000
O2 -1.108 0.887 0.000
O3 0.209 -0.701 1.212
O4 0.209 -0.701 -1.212
H5 1.096 -0.826 1.511
H6 1.096 -0.826 -1.511

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.41801.61121.61122.11602.1160
O21.41802.39262.39263.17403.1740
O31.61122.39262.42430.94452.8665
O41.61122.39262.42432.86650.9445
H52.11603.17400.94452.86653.0213
H62.11603.17402.86650.94453.0213

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 108.971 S1 O4 H6 108.971
O2 S1 O3 104.161 O2 S1 O4 104.161
O3 S1 O4 97.583
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.886      
2 O -0.570      
3 O -0.366      
4 O -0.366      
5 H 0.208      
6 H 0.208      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  5.287 -1.342 0.000 5.454
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.860 -1.023 0.000
y -1.023 -30.818 0.000
z 0.000 0.000 -26.205
Traceless
 xyz
x 0.652 -1.023 0.000
y -1.023 -3.786 0.000
z 0.000 0.000 3.134
Polar
3z2-r26.268
x2-y22.958
xy-1.023
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.091 -0.656 0.000
y -0.656 3.854 0.000
z 0.000 0.000 4.327


<r2> (average value of r2) Å2
<r2> 76.089
(<r2>)1/2 8.723

Conformer 2 (CS)

Jump to S1C1
Energy calculated at HF/Def2TZVPP
 hartrees
Energy at 0K-623.374606
Energy at 298.15K-623.378800
HF Energy-623.374606
Nuclear repulsion energy199.364771
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 HF/Def2TZVPP
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' 4063 3682 184.75      
2 A' 1373 1244 266.42      
3 A' 1222 1108 7.34      
4 A' 935 848 179.86      
5 A' 573 519 38.28      
6 A' 484 438 109.77      
7 A' 385 349 69.47      
8 A" 4058 3678 73.15      
9 A" 1188 1077 82.73      
10 A" 924 838 391.03      
11 A" 517 469 79.93      
12 A" 194 176 32.07      

Unscaled Zero Point Vibrational Energy (zpe) 7957.1 cm-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 7212.3 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 HF/Def2TZVPP
ABC
0.30232 0.27506 0.17342

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.290 0.332 0.000
O2 -1.010 0.926 0.000
O3 0.290 -0.682 1.217
O4 0.290 -0.682 -1.217
H5 -0.600 -0.901 1.458
H6 -0.600 -0.901 -1.458

Atom - Atom Distances (Å)
  S1 O2 O3 O4 H5 H6
S11.43021.58441.58442.10622.1062
O21.43022.40042.40042.37312.3731
O31.58442.40042.43480.94772.8277
O41.58442.40042.43482.82770.9477
H52.10622.37310.94772.82772.9152
H62.10622.37312.82770.94772.9152

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 110.011 S1 O4 H6 110.011
O2 S1 O3 105.437 O2 S1 O4 105.437
O3 S1 O4 100.416
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.983      
2 O -0.630      
3 O -0.401      
4 O -0.401      
5 H 0.224      
6 H 0.224      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.657 -1.845 0.000 1.958
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.766 5.571 0.000
y 5.571 -30.147 0.000
z 0.000 0.000 -27.439
Traceless
 xyz
x -1.973 5.571 0.000
y 5.571 -1.045 0.000
z 0.000 0.000 3.018
Polar
3z2-r26.036
x2-y2-0.619
xy5.571
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.902 -0.244 0.000
y -0.244 3.871 0.000
z 0.000 0.000 4.223


<r2> (average value of r2) Å2
<r2> 75.307
(<r2>)1/2 8.678