CCCBDB calculation results Page

using model chemistry: PBEPBE/3-21G*

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/3-21G*

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBE/3-21G*

	hartrees
Energy at 0K	-621.504097
Energy at 298.15K	-621.507779
HF Energy	-621.504097
Nuclear repulsion energy	187.937695

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3084	4.46
2	A'	1191	1136	103.40
3	A'	1069	1020	3.79
4	A'	702	669	114.50
5	A'	495	472	102.49
6	A'	398	380	81.19
7	A'	264	251	13.54
8	A"	3232	3081	2.28
9	A"	1034	986	41.30
10	A"	724	690	296.81
11	A"	449	428	78.40
12	A"	203	193	6.16

Unscaled Zero Point Vibrational Energy (zpe) 6497.2 cm^-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 6195.1 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 PBEPBE/3-21G*

A	B	C
0.27471	0.23909	0.15317

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

Geometric Data calculated at PBEPBE/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.303	0.342	0.000
O2	-1.048	0.980	0.000
O3	0.303	-0.709	1.311
O4	0.303	-0.709	-1.311
H5	-0.658	-0.982	1.514
H6	-0.658	-0.982	-1.514

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.4945	1.6800	1.6800	2.2290	2.2290
O2	1.4945		2.5291	2.5291	2.5088	2.5088
O3	1.6800	2.5291		2.6220	1.0194	2.9965
O4	1.6800	2.5291	2.6220		2.9965	1.0194
H5	2.2290	2.5088	1.0194	2.9965		3.0283
H6	2.2290	2.5088	2.9965	1.0194	3.0283

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	108.857	S1	O4	H6	108.857
O2	S1	O3	105.484	O2	S1	O4	105.484
O3	S1	O4	102.586

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G* Charges (e)

Number	Element	Mulliken
1	S	0.890
2	O	-0.482
3	O	-0.542
4	O	-0.542
5	H	0.338
6	H	0.338

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

	x	y	z	Total
	-1.477	-1.468	0.000	2.083
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.688	5.580	0.000
y	5.580	-29.224	0.000
z	0.000	0.000	-28.435

Traceless
	x	y	z
x	-0.859	5.580	0.000
y	5.580	-0.162	0.000
z	0.000	0.000	1.021

Polar
3z²-r²	2.042
x²-y²	-0.464
xy	5.580
xz	0.000
yz	0.000

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

	x	y	z
x	3.467	-0.131	0.000
y	-0.131	3.439	0.000
z	0.000	0.000	4.073

<r²> (average value of r²) Å²

<r²>	82.382
(<r²>)^1/2	9.076

	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/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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