CCCBDB calculation results Page

using model chemistry: HF/STO-3G

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 HF/STO-3G

Rotational Constants (cm^-1) from geometry optimized at HF/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-615.679859
Energy at 298.15K	-615.683505
HF Energy	-615.679859
Nuclear repulsion energy	183.794115

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 HF/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4141	3381	6.35
2	A'	1549	1264	7.75
3	A'	963	787	1.83
4	A'	655	534	22.86
5	A'	568	464	106.18
6	A'	385	314	7.39
7	A'	267	218	10.06
8	A"	4136	3377	11.11
9	A"	1524	1244	15.96
10	A"	981	801	17.72
11	A"	514	420	83.42
12	A"	233	191	4.87

Unscaled Zero Point Vibrational Energy (zpe) 7957.7 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 6497.4 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 HF/STO-3G

A	B	C
0.25529	0.23127	0.16019

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

Geometric Data calculated at HF/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.369	0.442	0.000
O2	-1.321	0.653	0.000
O3	0.369	-0.672	1.274
O4	0.369	-0.672	-1.274
H5	-0.612	-0.772	1.435
H6	-0.612	-0.772	-1.435

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.7029	1.6922	1.6922	2.1203	2.1203
O2	1.7029		2.4966	2.4966	2.1433	2.1433
O3	1.6922	2.4966		2.5473	0.9989	2.8828
O4	1.6922	2.4966	2.5473		2.8828	0.9989
H5	2.1203	2.1433	0.9989	2.8828		2.8707
H6	2.1203	2.1433	2.8828	0.9989	2.8707

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	100.822	S1	O4	H6	100.822
O2	S1	O3	94.677	O2	S1	O4	94.677
O3	S1	O4	97.647

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	S	0.678
2	O	-0.431
3	O	-0.327
4	O	-0.327
5	H	0.203
6	H	0.203

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

	x	y	z	Total
	0.242	-0.219	0.000	0.326
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.349	4.207	0.000
y	4.207	-26.594	0.000
z	0.000	0.000	-25.888

Traceless
	x	y	z
x	-2.109	4.207	0.000
y	4.207	0.525	0.000
z	0.000	0.000	1.584

Polar
3z²-r²	3.168
x²-y²	-1.756
xy	4.207
xz	0.000
yz	0.000

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

	x	y	z
x	2.416	-0.149	0.000
y	-0.149	1.646	0.000
z	0.000	0.000	2.766

<r²> (average value of r²) Å²

<r²>	80.920
(<r²>)^1/2	8.996

	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: HF/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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