CCCBDB calculation results Page

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

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

Geometric Data calculated at LSDA/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at LSDA/6-311G*

	hartrees
Energy at 0K	-622.974419
Energy at 298.15K	-622.978078
HF Energy	-622.974419
Nuclear repulsion energy	191.740489

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 LSDA/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3547	3489	62.31
2	A'	1213	1193	168.71
3	A'	1069	1051	3.40
4	A'	736	724	149.35
5	A'	471	464	79.91
6	A'	426	419	126.63
7	A'	301	296	16.15
8	A"	3545	3487	25.60
9	A"	1018	1001	55.08
10	A"	739	727	392.60
11	A"	430	423	81.65
12	A"	147	144	22.89

Unscaled Zero Point Vibrational Energy (zpe) 6820.7 cm^-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 6709.5 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 LSDA/6-311G*

A	B	C
0.28275	0.25131	0.16005

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

Geometric Data calculated at LSDA/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.299	0.343	0.000
O2	-1.040	0.954	0.000
O3	0.299	-0.703	1.273
O4	0.299	-0.703	-1.273
H5	-0.628	-0.937	1.508
H6	-0.628	-0.937	-1.508

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.4720	1.6468	1.6468	2.1842	2.1842
O2	1.4720		2.4812	2.4812	2.4533	2.4533
O3	1.6468	2.4812		2.5452	0.9847	2.9407
O4	1.6468	2.4812	2.5452		2.9407	0.9847
H5	2.1842	2.4533	0.9847	2.9407		3.0166
H6	2.1842	2.4533	2.9407	0.9847	3.0166

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	109.623	S1	O4	H6	109.623
O2	S1	O3	105.282	O2	S1	O4	105.282
O3	S1	O4	101.206

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.891
2	O	-0.514
3	O	-0.605
4	O	-0.605
5	H	0.417
6	H	0.417

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

	x	y	z	Total
	-1.326	-1.423	0.000	1.945
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.806	6.080	0.000
y	6.080	-30.551	0.000
z	0.000	0.000	-28.905

Traceless
	x	y	z
x	-1.077	6.080	0.000
y	6.080	-0.696	0.000
z	0.000	0.000	1.773

Polar
3z²-r²	3.546
x²-y²	-0.254
xy	6.080
xz	0.000
yz	0.000

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

	x	y	z
x	4.024	-0.238	0.000
y	-0.238	4.054	0.000
z	0.000	0.000	4.619

<r²> (average value of r²) Å²

<r²>	80.367
(<r²>)^1/2	8.965

	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: LSDA/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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