CCCBDB calculation results Page

using model chemistry: B3LYP/6-31G

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 B3LYP/6-31G

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-624.827748
Energy at 298.15K	-624.830901
HF Energy	-624.827748
Nuclear repulsion energy	175.675945

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 B3LYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3507	3374	33.16
2	A'	1142	1099	25.81
3	A'	904	869	49.37
4	A'	625	601	87.38
5	A'	402	387	151.78
6	A'	324	311	88.14
7	A'	218	210	3.79
8	A"	3504	3371	45.71
9	A"	1091	1049	48.66
10	A"	629	605	216.60
11	A"	338	325	95.66
12	A"	147	142	16.92

Unscaled Zero Point Vibrational Energy (zpe) 6415.3 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 6171.5 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 B3LYP/6-31G

A	B	C
0.23707	0.20891	0.13388

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.330	0.382	0.000
O2	-1.165	1.012	0.000
O3	0.330	-0.767	1.396
O4	0.330	-0.767	-1.396
H5	-0.613	-0.968	1.633
H6	-0.613	-0.968	-1.633

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.6222	1.8082	1.8082	2.3188	2.3188
O2	1.6222		2.7109	2.7109	2.6255	2.6255
O3	1.8082	2.7109		2.7927	0.9920	3.1790
O4	1.8082	2.7109	2.7927		3.1790	0.9920
H5	2.3188	2.6255	0.9920	3.1790		3.2662
H6	2.3188	2.6255	3.1790	0.9920	3.2662

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	108.245	S1	O4	H6	108.245
O2	S1	O3	104.290	O2	S1	O4	104.290
O3	S1	O4	101.111

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	S	1.123
2	O	-0.617
3	O	-0.636
4	O	-0.636
5	H	0.382
6	H	0.382

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

	x	y	z	Total
	-0.965	-0.765	0.000	1.231
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.845	7.054	0.000
y	7.054	-31.251	0.000
z	0.000	0.000	-29.841

Traceless
	x	y	z
x	-1.299	7.054	0.000
y	7.054	-0.408	0.000
z	0.000	0.000	1.707

Polar
3z²-r²	3.414
x²-y²	-0.594
xy	7.054
xz	0.000
yz	0.000

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

	x	y	z
x	4.142	-0.766	0.000
y	-0.766	4.158	0.000
z	0.000	0.000	5.243

<r²> (average value of r²) Å²

<r²>	92.781
(<r²>)^1/2	9.632

	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: B3LYP/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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