CCCBDB calculation results Page

using model chemistry: PBE1PBE/STO-3G

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 PBE1PBE/STO-3G

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBE1PBE/STO-3G

	hartrees
Energy at 0K	-617.021487
Energy at 298.15K	-617.024809
HF Energy	-617.021487
Nuclear repulsion energy	179.762305

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 PBE1PBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3667	3235	49.82
2	A'	1355	1196	8.09
3	A'	1035	913	18.73
4	A'	749	660	25.51
5	A'	456	402	62.67
6	A'	323	285	17.69
7	A'	239	211	4.45
8	A"	3663	3231	0.81
9	A"	1319	1164	16.74
10	A"	720	635	79.55
11	A"	436	385	43.08
12	A"	215	189	0.10

Unscaled Zero Point Vibrational Energy (zpe) 7089.0 cm^-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 6253.2 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 PBE1PBE/STO-3G

A	B	C
0.24710	0.21862	0.14920

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

Geometric Data calculated at PBE1PBE/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.346	0.450	0.000
O2	-1.214	0.803	0.000
O3	0.346	-0.750	1.331
O4	0.346	-0.750	-1.331
H5	-0.679	-0.811	1.452
H6	-0.679	-0.811	-1.452

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.5999	1.7921	1.7921	2.1792	2.1792
O2	1.5999		2.5725	2.5725	2.2360	2.2360
O3	1.7921	2.5725		2.6624	1.0338	2.9664
O4	1.7921	2.5725	2.6624		2.9664	1.0338
H5	2.1792	2.2360	1.0338	2.9664		2.9036
H6	2.1792	2.2360	2.9664	1.0338	2.9036

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	97.262	S1	O4	H6	97.262
O2	S1	O3	98.490	O2	S1	O4	98.490
O3	S1	O4	95.940

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	S	0.626
2	O	-0.372
3	O	-0.283
4	O	-0.283
5	H	0.156
6	H	0.156

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

	x	y	z	Total
	-0.224	0.163	0.000	0.277
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.210	3.853	0.000
y	3.853	-26.777	0.000
z	0.000	0.000	-26.506

Traceless
	x	y	z
x	-0.569	3.853	0.000
y	3.853	0.081	0.000
z	0.000	0.000	0.488

Polar
3z²-r²	0.975
x²-y²	-0.433
xy	3.853
xz	0.000
yz	0.000

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

	x	y	z
x	2.494	-0.424	0.000
y	-0.424	2.072	0.000
z	0.000	0.000	3.126

<r²> (average value of r²) Å²

<r²>	84.588
(<r²>)^1/2	9.197

	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: PBE1PBE/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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