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	-624.874862
Energy at 298.15K	-624.878710
HF Energy	-624.874862
Nuclear repulsion energy	193.121736

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'	3717	3520	124.75
2	A'	1302	1233	188.83
3	A'	1162	1101	11.15
4	A'	830	786	162.00
5	A'	492	466	22.94
6	A'	456	432	160.99
7	A'	329	312	30.70
8	A"	3714	3517	39.41
9	A"	1134	1074	80.30
10	A"	822	778	343.90
11	A"	454	429	76.08
12	A"	154	146	30.94

Unscaled Zero Point Vibrational Energy (zpe) 7282.8 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 6896.8 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
0.28409	0.25722	0.16313

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	0.300	0.346	0.000
O2	-1.040	0.943	0.000
O3	0.300	-0.703	1.256
O4	0.300	-0.703	-1.256
H5	-0.631	-0.916	1.468
H6	-0.631	-0.916	-1.468

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.4668	1.6360	1.6360	2.1476	2.1476
O2	1.4668		2.4658	2.4658	2.4038	2.4038
O3	1.6360	2.4658		2.5111	0.9776	2.8856
O4	1.6360	2.4658	2.5111		2.8856	0.9776
H5	2.1476	2.4038	0.9776	2.8856		2.9353
H6	2.1476	2.4038	2.8856	0.9776	2.9353

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	107.844	S1	O4	H6	107.844
O2	S1	O3	105.125	O2	S1	O4	105.125
O3	S1	O4	100.250

Electronic energy levels

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

Number	Element	Mulliken
1	S	1.106
2	O	-0.622
3	O	-0.679
4	O	-0.679
5	H	0.437
6	H	0.437

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

	x	y	z	Total
	-0.927	-1.365	0.000	1.650
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.177	5.820	0.000
y	5.820	-30.020	0.000
z	0.000	0.000	-28.281

Traceless
	x	y	z
x	-1.027	5.820	0.000
y	5.820	-0.790	0.000
z	0.000	0.000	1.817

Polar
3z²-r²	3.634
x²-y²	-0.158
xy	5.820
xz	0.000
yz	0.000

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

	x	y	z
x	3.709	-0.285	0.000
y	-0.285	3.615	0.000
z	0.000	0.000	4.089

<r²> (average value of r²) Å²

<r²>	78.887
(<r²>)^1/2	8.882

	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)