CCCBDB calculation results Page

using model chemistry: B3PW91/6-311G*

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	CS	¹A^'

State

Conformation

minimum conformation

conformer description

state description

yes

¹A^'

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at B3PW91/6-311G*

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-624.950359
Energy at 298.15K	-624.954094
HF Energy	-624.950359
Nuclear repulsion energy	191.726711

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3702	3564	65.80
2	A'	1243	1197	178.67
3	A'	1118	1076	15.81
4	A'	749	721	165.85
5	A'	478	460	36.41
6	A'	441	424	170.95
7	A'	318	306	20.48
8	A"	3700	3562	28.04
9	A"	1088	1048	63.04
10	A"	743	715	389.04
11	A"	435	419	71.35
12	A"	150	145	31.53

Unscaled Zero Point Vibrational Energy (zpe) 7082.2 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 6818.0 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 B3PW91/6-311G*

A	B	C
0.28106	0.25218	0.15942

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.296	0.343	0.000
O2	-1.032	0.968	0.000
O3	0.296	-0.709	1.272
O4	0.296	-0.709	-1.272
H5	-0.614	-0.949	1.508
H6	-0.614	-0.949	-1.508

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.4679	1.6501	1.6501	2.1852	2.1852
O2	1.4679		2.4883	2.4883	2.4750	2.4750
O3	1.6501	2.4883		2.5430	0.9713	2.9352
O4	1.6501	2.4883	2.5430		2.9352	0.9713
H5	2.1852	2.4750	0.9713	2.9352		3.0169
H6	2.1852	2.4750	2.9352	0.9713	3.0169

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	110.237	S1	O4	H6	110.237
O2	S1	O3	105.740	O2	S1	O4	105.740
O3	S1	O4	100.809

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	S	0.994
2	O	-0.560
3	O	-0.637
4	O	-0.637
5	H	0.420
6	H	0.420

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-1.180	-1.424	0.000	1.849
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.654	6.247	0.000
y	6.247	-30.373	0.000
z	0.000	0.000	-28.734

Traceless
	x	y	z
x	-1.100	6.247	0.000
y	6.247	-0.679	0.000
z	0.000	0.000	1.780

Polar
3z²-r²	3.559
x²-y²	-0.281
xy	6.247
xz	0.000
yz	0.000

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

	x	y	z
x	3.839	-0.306	0.000
y	-0.306	3.889	0.000
z	0.000	0.000	4.384

<r²> (average value of r²) Å²

<r²>	80.405
(<r²>)^1/2	8.967

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for H2SO3 (Sulfurous acid)

using model chemistry: B3PW91/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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