CCCBDB calculation results Page

using model chemistry: M06-2X/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 M06-2X/6-31G

Rotational Constants (cm^-1) from geometry optimized at M06-2X/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at M06-2X/6-31G

	hartrees
Energy at 0K	-624.683396
Energy at 298.15K	-624.686949
HF Energy	-624.683396
Nuclear repulsion energy	179.611306

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 M06-2X/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3599	3599	77.67
2	A'	1190	1190	28.54
3	A'	925	925	52.26
4	A'	719	719	95.63
5	A'	465	465	194.80
6	A'	367	367	82.49
7	A'	259	259	8.09
8	A"	3595	3595	72.29
9	A"	1137	1137	46.31
10	A"	730	730	233.66
11	A"	379	379	141.18
12	A"	204	204	7.37

Unscaled Zero Point Vibrational Energy (zpe) 6783.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6783.1 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 M06-2X/6-31G

A	B	C
0.24462	0.22189	0.14225

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

Geometric Data calculated at M06-2X/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.332	0.385	0.000
O2	-1.176	0.959	0.000
O3	0.332	-0.747	1.342
O4	0.332	-0.747	-1.342
H5	-0.600	-0.944	1.606
H6	-0.600	-0.944	-1.606

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.6131	1.7555	1.7555	2.2831	2.2831
O2	1.6131		2.6425	2.6425	2.5556	2.5556
O3	1.7555	2.6425		2.6833	0.9880	3.0975
O4	1.7555	2.6425	2.6833		3.0975	0.9880
H5	2.2831	2.5556	0.9880	3.0975		3.2119
H6	2.2831	2.5556	3.0975	0.9880	3.2119

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	109.445	S1	O4	H6	109.445
O2	S1	O3	103.259	O2	S1	O4	103.259
O3	S1	O4	99.683

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G Charges (e)

Number	Element	Mulliken
1	S	1.246
2	O	-0.683
3	O	-0.695
4	O	-0.695
5	H	0.414
6	H	0.414

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

	x	y	z	Total
	-0.738	-0.819	0.000	1.103
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-32.518	7.468	0.000
y	7.468	-31.451	0.000
z	0.000	0.000	-29.468

Traceless
	x	y	z
x	-2.059	7.468	0.000
y	7.468	-0.458	0.000
z	0.000	0.000	2.517

Polar
3z²-r²	5.033
x²-y²	-1.067
xy	7.468
xz	0.000
yz	0.000

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

	x	y	z
x	3.998	-0.720	0.000
y	-0.720	3.822	0.000
z	0.000	0.000	4.764

<r²> (average value of r²) Å²

<r²>	89.152
(<r²>)^1/2	9.442

	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: M06-2X/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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