CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/6-311G*

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-311G*

	hartrees
Energy at 0K	-625.090835
Energy at 298.15K	-625.094545
HF Energy	-625.090835
Nuclear repulsion energy	190.797754

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 B3LYPultrafine/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3669	3545	57.84
2	A'	1231	1189	164.02
3	A'	1111	1073	23.88
4	A'	728	704	163.32
5	A'	473	457	45.30
6	A'	436	421	157.23
7	A'	312	302	17.24
8	A"	3667	3544	25.77
9	A"	1092	1055	64.40
10	A"	720	696	381.20
11	A"	430	416	65.99
12	A"	160	154	30.04

Unscaled Zero Point Vibrational Energy (zpe) 7014.0 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 6777.6 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 B3LYPultrafine/6-311G*

A	B	C
0.27863	0.24928	0.15775

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

Geometric Data calculated at B3LYPultrafine/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.297	0.346	0.000
O2	-1.034	0.973	0.000
O3	0.297	-0.713	1.279
O4	0.297	-0.713	-1.279
H5	-0.616	-0.954	1.516
H6	-0.616	-0.954	-1.516

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.4715	1.6606	1.6606	2.1958	2.1958
O2	1.4715		2.5000	2.5000	2.4871	2.4871
O3	1.6606	2.5000		2.5588	0.9734	2.9507
O4	1.6606	2.5000	2.5588		2.9507	0.9734
H5	2.1958	2.4871	0.9734	2.9507		3.0325
H6	2.1958	2.4871	2.9507	0.9734	3.0325

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	110.206	S1	O4	H6	110.206
O2	S1	O3	105.756	O2	S1	O4	105.756
O3	S1	O4	100.785

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-311G* Charges (e)

Number	Element	Mulliken
1	S	1.002
2	O	-0.556
3	O	-0.632
4	O	-0.632
5	H	0.409
6	H	0.409

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

	x	y	z	Total
	-1.142	-1.349	0.000	1.768
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.805	6.255	0.000
y	6.255	-30.572	0.000
z	0.000	0.000	-29.029

Traceless
	x	y	z
x	-1.005	6.255	0.000
y	6.255	-0.655	0.000
z	0.000	0.000	1.659

Polar
3z²-r²	3.318
x²-y²	-0.233
xy	6.255
xz	0.000
yz	0.000

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

	x	y	z
x	3.879	-0.283	0.000
y	-0.283	3.969	0.000
z	0.000	0.000	4.488

<r²> (average value of r²) Å²

<r²>	81.180
(<r²>)^1/2	9.010

	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: B3LYPultrafine/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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