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	-621.319271
Energy at 298.15K	-621.322581
HF Energy	-621.319271
Nuclear repulsion energy	176.922355

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'	3213	3183	3.80
2	A'	1143	1133	19.28
3	A'	959	951	29.48
4	A'	604	598	56.72
5	A'	457	453	130.12
6	A'	304	301	65.50
7	A'	205	203	7.44
8	A"	3210	3181	11.13
9	A"	1083	1073	59.98
10	A"	638	632	185.61
11	A"	420	417	68.43
12	A"	180	178	0.01

Unscaled Zero Point Vibrational Energy (zpe) 6208.4 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 6151.9 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
0.25135	0.20398	0.13667

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	0.334	0.378	0.000
O2	-1.172	0.932	0.000
O3	0.334	-0.729	1.419
O4	0.334	-0.729	-1.419
H5	-0.660	-0.916	1.577
H6	-0.660	-0.916	-1.577

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.6047	1.8000	1.8000	2.2687	2.2687
O2	1.6047		2.6535	2.6535	2.4820	2.4820
O3	1.8000	2.6535		2.8388	1.0236	3.1621
O4	1.8000	2.6535	2.8388		3.1621	1.0236
H5	2.2687	2.4820	1.0236	3.1621		3.1533
H6	2.2687	2.4820	3.1621	1.0236	3.1533

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	103.483	S1	O4	H6	103.483
O2	S1	O3	102.256	O2	S1	O4	102.256
O3	S1	O4	104.103

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.986
2	O	-0.562
3	O	-0.543
4	O	-0.543
5	H	0.331
6	H	0.331

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

	x	y	z	Total
	-1.105	-0.723	0.000	1.321
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.503	5.555	0.000
y	5.555	-30.043	0.000
z	0.000	0.000	-29.791

Traceless
	x	y	z
x	-0.586	5.555	0.000
y	5.555	0.104	0.000
z	0.000	0.000	0.482

Polar
3z²-r²	0.964
x²-y²	-0.461
xy	5.555
xz	0.000
yz	0.000

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

	x	y	z
x	3.891	-0.458	0.000
y	-0.458	3.541	0.000
z	0.000	0.000	4.866

<r²> (average value of r²) Å²

<r²>	90.855
(<r²>)^1/2	9.532

	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)