CCCBDB calculation results Page

using model chemistry: BLYP/6-31G(2df,p)

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(2df,p)

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-625.012424
Energy at 298.15K	-625.015994
HF Energy	-625.012424
Nuclear repulsion energy	189.440929

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3556	3537	53.68
2	A'	1195	1188	117.95
3	A'	1070	1064	10.91
4	A'	684	680	109.83
5	A'	442	440	13.56
6	A'	398	396	108.56
7	A'	297	296	13.72
8	A"	3554	3534	21.25
9	A"	1051	1046	45.23
10	A"	684	680	285.65
11	A"	415	413	36.27
12	A"	159	158	14.93

Unscaled Zero Point Vibrational Energy (zpe) 6753.1 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 6716.0 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(2df,p)

A	B	C
0.27534	0.24527	0.15491

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.298	0.342	0.000
O2	-1.033	0.987	0.000
O3	0.298	-0.721	1.295
O4	0.298	-0.721	-1.295
H5	-0.644	-0.918	1.496
H6	-0.644	-0.918	-1.496

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.4791	1.6760	1.6760	2.1714	2.1714
O2	1.4791		2.5238	2.5238	2.4536	2.4536
O3	1.6760	2.5238		2.5901	0.9832	2.9525
O4	1.6760	2.5238	2.5901		2.9525	0.9832
H5	2.1714	2.4536	0.9832	2.9525		2.9925
H6	2.1714	2.4536	2.9525	0.9832	2.9925

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	106.557	S1	O4	H6	106.557
O2	S1	O3	106.069	O2	S1	O4	106.069
O3	S1	O4	101.188

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	S	0.361
2	O	-0.272
3	O	-0.323
4	O	-0.323
5	H	0.279
6	H	0.279

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

	x	y	z	Total
	-0.992	-1.316	0.000	1.648
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.379	4.770	0.000
y	4.770	-29.689	0.000
z	0.000	0.000	-27.936

Traceless
	x	y	z
x	-0.566	4.770	0.000
y	4.770	-1.032	0.000
z	0.000	0.000	1.598

Polar
3z²-r²	3.195
x²-y²	0.310
xy	4.770
xz	0.000
yz	0.000

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

	x	y	z
x	4.198	-0.224	0.000
y	-0.224	4.369	0.000
z	0.000	0.000	4.954

<r²> (average value of r²) Å²

<r²>	81.325
(<r²>)^1/2	9.018

	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(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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