CCCBDB calculation results Page

using model chemistry: B2PLYP/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 B2PLYP/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-624.652632
Energy at 298.15K	-624.656367
HF Energy	-624.422173
Nuclear repulsion energy	190.790766

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3647	3462	90.97
2	A'	1258	1194	141.15
3	A'	1132	1075	24.20
4	A'	762	724	154.38
5	A'	470	447	33.59
6	A'	441	419	143.03
7	A'	308	292	19.04
8	A"	3645	3460	32.98
9	A"	1121	1064	70.99
10	A"	761	723	335.91
11	A"	433	411	66.80
12	A"	162	154	23.32

Unscaled Zero Point Vibrational Energy (zpe) 7071.0 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 6711.7 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/6-31G*

A	B	C
0.27758	0.25043	0.15821

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.300	0.346	0.000
O2	-1.040	0.969	0.000
O3	0.300	-0.715	1.277
O4	0.300	-0.715	-1.277
H5	-0.635	-0.926	1.481
H6	-0.635	-0.926	-1.481

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.4778	1.6600	1.6600	2.1645	2.1645
O2	1.4778		2.5022	2.5022	2.4388	2.4388
O3	1.6600	2.5022		2.5535	0.9800	2.9195
O4	1.6600	2.5022	2.5535		2.9195	0.9800
H5	2.1645	2.4388	0.9800	2.9195		2.9617
H6	2.1645	2.4388	2.9195	0.9800	2.9617

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	107.330	S1	O4	H6	107.330
O2	S1	O3	105.629	O2	S1	O4	105.629
O3	S1	O4	100.553

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	S	1.076
2	O	-0.589
3	O	-0.666
4	O	-0.666
5	H	0.422
6	H	0.422

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

	x	y	z	Total
	-1.065	-1.271	0.000	1.658
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.139	5.687	0.000
y	5.687	-30.199	0.000
z	0.000	0.000	-28.649

Traceless
	x	y	z
x	-0.715	5.687	0.000
y	5.687	-0.805	0.000
z	0.000	0.000	1.520

Polar
3z²-r²	3.040
x²-y²	0.060
xy	5.687
xz	0.000
yz	0.000

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

	x	y	z
x	3.795	-0.340	0.000
y	-0.340	3.791	0.000
z	0.000	0.000	4.277

<r²> (average value of r²) Å²

<r²>	80.652
(<r²>)^1/2	8.981

	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/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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