CCCBDB calculation results Page

using model chemistry: B2PLYP/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 B2PLYP/6-311G*

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B2PLYP/6-311G*

	hartrees
Energy at 0K	-624.751158
Energy at 298.15K	-624.754891
HF Energy	-624.504674
Nuclear repulsion energy	191.432443

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 B2PLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3699	3699	67.47
2	A'	1242	1242	159.38
3	A'	1122	1122	23.16
4	A'	743	743	174.83
5	A'	479	479	44.71
6	A'	442	442	158.39
7	A'	316	316	20.43
8	A"	3698	3698	30.69
9	A"	1101	1101	69.00
10	A"	737	737	387.77
11	A"	435	435	69.08
12	A"	151	151	31.56

Unscaled Zero Point Vibrational Energy (zpe) 7082.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7082.5 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 B2PLYP/6-311G*

A	B	C
0.27983	0.25161	0.15899

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

Geometric Data calculated at B2PLYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.297	0.345	0.000
O2	-1.034	0.969	0.000
O3	0.297	-0.710	1.273
O4	0.297	-0.710	-1.273
H5	-0.614	-0.955	1.505
H6	-0.614	-0.955	-1.505

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.4701	1.6532	1.6532	2.1875	2.1875
O2	1.4701		2.4924	2.4924	2.4791	2.4791
O3	1.6532	2.4924		2.5456	0.9713	2.9337
O4	1.6532	2.4924	2.5456		2.9337	0.9713
H5	2.1875	2.4791	0.9713	2.9337		3.0104
H6	2.1875	2.4791	2.9337	0.9713	3.0104

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	110.193	S1	O4	H6	110.193
O2	S1	O3	105.728	O2	S1	O4	105.728
O3	S1	O4	100.688

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	S	1.021
2	O	-0.562
3	O	-0.644
4	O	-0.644
5	H	0.414
6	H	0.414

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

	x	y	z	Total
	-1.183	-1.357	0.000	1.800
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.892	6.262	0.000
y	6.262	-30.626	0.000
z	0.000	0.000	-29.192

Traceless
	x	y	z
x	-0.983	6.262	0.000
y	6.262	-0.584	0.000
z	0.000	0.000	1.567

Polar
3z²-r²	3.134
x²-y²	-0.266
xy	6.262
xz	0.000
yz	0.000

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

	x	y	z
x	3.878	-0.309	0.000
y	-0.309	3.940	0.000
z	0.000	0.000	4.408

<r²> (average value of r²) Å²

<r²>	80.779
(<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: B2PLYP/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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