CCCBDB calculation results Page

using model chemistry: HF/6-31+G**

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/6-31+G**

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

Geometric Data calculated at HF/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/6-31+G**

	hartrees
Energy at 0K	-623.211836
Energy at 298.15K	-623.215941
HF Energy	-623.211836
Nuclear repulsion energy	196.552745

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4071	3681	204.09
2	A'	1337	1209	256.40
3	A'	1204	1089	34.23
4	A'	903	817	190.93
5	A'	547	494	44.05
6	A'	475	430	154.26
7	A'	375	339	59.47
8	A"	4066	3677	78.36
9	A"	1188	1074	81.17
10	A"	898	812	412.82
11	A"	493	446	93.37
12	A"	185	167	40.38

Unscaled Zero Point Vibrational Energy (zpe) 7870.9 cm^-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 7116.9 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/6-31+G**

A	B	C
0.29349	0.26734	0.16868

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

Geometric Data calculated at HF/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.294	0.337	0.000
O2	-1.026	0.933	0.000
O3	0.294	-0.689	1.229
O4	0.294	-0.689	-1.229
H5	-0.594	-0.915	1.490
H6	-0.594	-0.915	-1.490

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.4480	1.6010	1.6010	2.1386	2.1386
O2	1.4480		2.4253	2.4253	2.4121	2.4121
O3	1.6010	2.4253		2.4577	0.9523	2.8685
O4	1.6010	2.4253	2.4577		2.8685	0.9523
H5	2.1386	2.4121	0.9523	2.8685		2.9791
H6	2.1386	2.4121	2.8685	0.9523	2.9791

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	111.223	S1	O4	H6	111.223
O2	S1	O3	105.287	O2	S1	O4	105.287
O3	S1	O4	100.270

Electronic energy levels

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

Number	Element	Mulliken
1	S	1.460
2	O	-0.867
3	O	-0.703
4	O	-0.703
5	H	0.406
6	H	0.406

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

	x	y	z	Total
	-0.590	-1.651	0.000	1.753
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.511	6.289	0.000
y	6.289	-30.778	0.000
z	0.000	0.000	-28.196

Traceless
	x	y	z
x	-2.024	6.289	0.000
y	6.289	-0.925	0.000
z	0.000	0.000	2.948

Polar
3z²-r²	5.896
x²-y²	-0.733
xy	6.289
xz	0.000
yz	0.000

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

	x	y	z
x	3.950	-0.375	0.000
y	-0.375	3.933	0.000
z	0.000	0.000	4.268

<r²> (average value of r²) Å²

<r²>	77.374
(<r²>)^1/2	8.796

	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/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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