CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-625.000090
Energy at 298.15K	-625.003815
HF Energy	-625.000090
Nuclear repulsion energy	190.488753

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3633	3480	77.74
2	A'	1248	1195	146.88
3	A'	1123	1075	22.24
4	A'	751	720	144.57
5	A'	467	447	32.78
6	A'	437	418	140.22
7	A'	306	293	16.68
8	A"	3630	3478	26.87
9	A"	1110	1063	66.99
10	A"	749	717	328.56
11	A"	430	412	63.67
12	A"	172	164	22.02

Unscaled Zero Point Vibrational Energy (zpe) 7026.9 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 6731.8 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/6-31G*

A	B	C
0.27725	0.24909	0.15747

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.299	0.346	0.000
O2	-1.039	0.972	0.000
O3	0.299	-0.716	1.281
O4	0.299	-0.716	-1.281
H5	-0.635	-0.926	1.489
H6	-0.635	-0.926	-1.489

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.4775	1.6637	1.6637	2.1698	2.1698
O2	1.4775		2.5062	2.5062	2.4463	2.4463
O3	1.6637	2.5062		2.5620	0.9800	2.9310
O4	1.6637	2.5062	2.5620		2.9310	0.9800
H5	2.1698	2.4463	0.9800	2.9310		2.9783
H6	2.1698	2.4463	2.9310	0.9800	2.9783

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	107.487	S1	O4	H6	107.487
O2	S1	O3	105.696	O2	S1	O4	105.696
O3	S1	O4	100.701

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	S	1.040
2	O	-0.578
3	O	-0.641
4	O	-0.641
5	H	0.411
6	H	0.411

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

	x	y	z	Total
	-1.021	-1.293	0.000	1.648
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.982	5.619	0.000
y	5.619	-30.018	0.000
z	0.000	0.000	-28.381

Traceless
	x	y	z
x	-0.782	5.619	0.000
y	5.619	-0.837	0.000
z	0.000	0.000	1.619

Polar
3z²-r²	3.238
x²-y²	0.036
xy	5.619
xz	0.000
yz	0.000

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

	x	y	z
x	3.781	-0.307	0.000
y	-0.307	3.804	0.000
z	0.000	0.000	4.328

<r²> (average value of r²) Å²

<r²>	80.785
(<r²>)^1/2	8.988

	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/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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