CCCBDB calculation results Page

using model chemistry: HF/3-21G*

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/3-21G*

Rotational Constants (cm^-1) from geometry optimized at HF/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-620.123247
Energy at 298.15K	-620.127478
HF Energy	-620.123247
Nuclear repulsion energy	196.120018

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3786	3417	121.60
2	A'	1350	1218	234.98
3	A'	1198	1081	4.63
4	A'	935	844	211.49
5	A'	546	493	82.49
6	A'	532	481	195.25
7	A'	363	328	58.10
8	A"	3782	3414	45.42
9	A"	1154	1042	57.12
10	A"	935	843	440.08
11	A"	517	467	151.41
12	A"	233	210	34.75

Unscaled Zero Point Vibrational Energy (zpe) 7665.0 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 6918.5 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 HF/3-21G*

A	B	C
0.29219	0.26633	0.16908

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

Geometric Data calculated at HF/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.295	0.345	0.000
O2	-1.032	0.926	0.000
O3	0.295	-0.684	1.226
O4	0.295	-0.684	-1.226
H5	-0.586	-0.998	1.505
H6	-0.586	-0.998	-1.505

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.4477	1.6008	1.6008	2.2007	2.2007
O2	1.4477		2.4194	2.4194	2.4829	2.4829
O3	1.6008	2.4194		2.4521	0.9751	2.8862
O4	1.6008	2.4194	2.4521		2.8862	0.9751
H5	2.2007	2.4829	0.9751	2.8862		3.0093
H6	2.2007	2.4829	2.8862	0.9751	3.0093

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	115.213	S1	O4	H6	115.213
O2	S1	O3	104.942	O2	S1	O4	104.942
O3	S1	O4	99.979

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)

Number	Element	Mulliken
1	S	1.316
2	O	-0.677
3	O	-0.730
4	O	-0.730
5	H	0.411
6	H	0.411

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

	x	y	z	Total
	-0.993	-1.775	0.000	2.034
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.874	6.895	0.000
y	6.895	-29.207	0.000
z	0.000	0.000	-27.712

Traceless
	x	y	z
x	-2.414	6.895	0.000
y	6.895	0.086	0.000
z	0.000	0.000	2.328

Polar
3z²-r²	4.657
x²-y²	-1.667
xy	6.895
xz	0.000
yz	0.000

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

	x	y	z
x	2.818	-0.139	0.000
y	-0.139	2.721	0.000
z	0.000	0.000	3.126

<r²> (average value of r²) Å²

<r²>	77.075
(<r²>)^1/2	8.779

	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/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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