CCCBDB calculation results Page

using model chemistry: PBEPBE/6-311G*

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 PBEPBE/6-311G*

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-624.688443
Energy at 298.15K	-624.691984
HF Energy	-624.688443
Nuclear repulsion energy	188.420800

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3545	3508	36.58
2	A'	1189	1177	143.54
3	A'	1074	1063	16.82
4	A'	679	672	139.17
5	A'	452	448	69.91
6	A'	410	405	118.38
7	A'	287	284	10.86
8	A"	3544	3507	18.09
9	A"	1046	1035	55.38
10	A"	676	669	354.08
11	A"	410	406	57.15
12	A"	147	145	25.71

Unscaled Zero Point Vibrational Energy (zpe) 6729.3 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 6659.3 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 PBEPBE/6-311G*

A	B	C
0.27300	0.24188	0.15315

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.299	0.345	0.000
O2	-1.038	0.992	0.000
O3	0.299	-0.722	1.303
O4	0.299	-0.722	-1.303
H5	-0.631	-0.954	1.523
H6	-0.631	-0.954	-1.523

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.4853	1.6844	1.6844	2.2077	2.2077
O2	1.4853		2.5343	2.5343	2.5047	2.5047
O3	1.6844	2.5343		2.6064	0.9832	2.9844
O4	1.6844	2.5343	2.6064		2.9844	0.9832
H5	2.2077	2.5047	0.9832	2.9844		3.0464
H6	2.2077	2.5047	2.9844	0.9832	3.0464

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	108.845	S1	O4	H6	108.845
O2	S1	O3	106.001	O2	S1	O4	106.001
O3	S1	O4	101.369

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken
1	S	0.890
2	O	-0.501
3	O	-0.592
4	O	-0.592
5	H	0.398
6	H	0.398

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

	x	y	z	Total
	-1.311	-1.296	0.000	1.843
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.573	5.973	0.000
y	5.973	-30.607	0.000
z	0.000	0.000	-29.222

Traceless
	x	y	z
x	-0.659	5.973	0.000
y	5.973	-0.709	0.000
z	0.000	0.000	1.368

Polar
3z²-r²	2.736
x²-y²	0.034
xy	5.973
xz	0.000
yz	0.000

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

	x	y	z
x	4.070	-0.314	0.000
y	-0.314	4.215	0.000
z	0.000	0.000	4.814

<r²> (average value of r²) Å²

<r²>	82.851
(<r²>)^1/2	9.102

	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: PBEPBE/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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