CCCBDB calculation results Page

using model chemistry: B3PW91/3-21G

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 B3PW91/3-21G

Rotational Constants (cm^-1) from geometry optimized at B3PW91/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-621.583419
Energy at 298.15K	-621.586916
HF Energy	-621.583419
Nuclear repulsion energy	180.512711

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3389	3258	17.35
2	A'	1196	1150	21.87
3	A'	991	953	36.93
4	A'	674	648	75.40
5	A'	471	452	142.58
6	A'	337	324	84.19
7	A'	230	222	12.76
8	A"	3386	3255	19.34
9	A"	1134	1090	58.57
10	A"	702	674	205.78
11	A"	422	406	97.71
12	A"	188	180	0.75

Unscaled Zero Point Vibrational Energy (zpe) 6560.0 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 6305.5 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 B3PW91/3-21G

A	B	C
0.25516	0.21765	0.14333

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.330	0.377	0.000
O2	-1.158	0.928	0.000
O3	0.330	-0.726	1.365
O4	0.330	-0.726	-1.365
H5	-0.639	-0.925	1.557
H6	-0.639	-0.925	-1.557

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.5867	1.7548	1.7548	2.2490	2.2490
O2	1.5867		2.6101	2.6101	2.4756	2.4756
O3	1.7548	2.6101		2.7302	1.0073	3.0849
O4	1.7548	2.6101	2.7302		3.0849	1.0073
H5	2.2490	2.4756	1.0073	3.0849		3.1140
H6	2.2490	2.4756	3.0849	1.0073	3.1140

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	105.821	S1	O4	H6	105.821
O2	S1	O3	102.608	O2	S1	O4	102.608
O3	S1	O4	102.139

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	S	1.142
2	O	-0.633
3	O	-0.613
4	O	-0.613
5	H	0.358
6	H	0.358

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

	x	y	z	Total
	-0.965	-0.815	0.000	1.264
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.811	6.193	0.000
y	6.193	-30.080	0.000
z	0.000	0.000	-29.426

Traceless
	x	y	z
x	-1.059	6.193	0.000
y	6.193	0.039	0.000
z	0.000	0.000	1.019

Polar
3z²-r²	2.039
x²-y²	-0.732
xy	6.193
xz	0.000
yz	0.000

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

	x	y	z
x	3.666	-0.468	0.000
y	-0.468	3.364	0.000
z	0.000	0.000	4.412

<r²> (average value of r²) Å²

<r²>	87.798
(<r²>)^1/2	9.370

	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: B3PW91/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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