CCCBDB calculation results Page

using model chemistry: BLYP/6-31G

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 BLYP/6-31G

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-624.812327
Energy at 298.15K	-624.815242
HF Energy	-624.812327
Nuclear repulsion energy	171.140081

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 BLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3343	3318	12.35
2	A'	1075	1067	26.09
3	A'	883	876	39.65
4	A'	552	547	66.36
5	A'	374	371	150.48
6	A'	295	293	59.94
7	A'	184	183	0.99
8	A"	3341	3315	29.92
9	A"	1025	1017	53.45
10	A"	560	555	196.61
11	A"	325	323	73.95
12	A"	147	146	11.83

Unscaled Zero Point Vibrational Energy (zpe) 6051.1 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 6005.1 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 BLYP/6-31G

A	B	C
0.23016	0.19343	0.12512

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

Geometric Data calculated at BLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.331	0.388	0.000
O2	-1.166	1.061	0.000
O3	0.331	-0.787	1.455
O4	0.331	-0.787	-1.455
H5	-0.633	-1.053	1.585
H6	-0.633	-1.053	-1.585

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.6421	1.8694	1.8694	2.3486	2.3486
O2	1.6421		2.7881	2.7881	2.6956	2.6956
O3	1.8694	2.7881		2.9090	1.0084	3.1999
O4	1.8694	2.7881	2.9090		3.1999	1.0084
H5	2.3486	2.6956	1.0084	3.1999		3.1704
H6	2.3486	2.6956	3.1999	1.0084	3.1704

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	105.451	S1	O4	H6	105.451
O2	S1	O3	104.938	O2	S1	O4	104.938
O3	S1	O4	102.166

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)

Number	Element	Mulliken
1	S	0.979
2	O	-0.546
3	O	-0.571
4	O	-0.571
5	H	0.355
6	H	0.355

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

	x	y	z	Total
	-1.162	-0.659	0.000	1.336
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.308	6.522	0.000
y	6.522	-31.180	0.000
z	0.000	0.000	-30.133

Traceless
	x	y	z
x	-0.651	6.522	0.000
y	6.522	-0.460	0.000
z	0.000	0.000	1.111

Polar
3z²-r²	2.221
x²-y²	-0.127
xy	6.522
xz	0.000
yz	0.000

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

	x	y	z
x	4.357	-0.801	0.000
y	-0.801	4.456	0.000
z	0.000	0.000	5.857

<r²> (average value of r²) Å²

<r²>	97.264
(<r²>)^1/2	9.862

	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: BLYP/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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