CCCBDB calculation results Page

using model chemistry: PBEPBE/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 PBEPBE/6-31G*

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBE/6-31G*

	hartrees
Energy at 0K	-624.599789
Energy at 298.15K	-624.603363
HF Energy	-624.599789
Nuclear repulsion energy	188.266788

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3520	3469	54.45
2	A'	1208	1191	129.10
3	A'	1088	1072	15.76
4	A'	707	697	124.29
5	A'	449	443	56.50
6	A'	412	406	103.96
7	A'	281	277	11.25
8	A"	3517	3467	20.38
9	A"	1066	1051	58.76
10	A"	710	700	305.86
11	A"	412	406	56.35
12	A"	160	158	17.93

Unscaled Zero Point Vibrational Energy (zpe) 6765.4 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 6668.7 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/6-31G*

A	B	C
0.27210	0.24211	0.15318

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

Geometric Data calculated at PBEPBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.301	0.345	0.000
O2	-1.044	0.989	0.000
O3	0.301	-0.724	1.303
O4	0.301	-0.724	-1.303
H5	-0.648	-0.924	1.496
H6	-0.648	-0.924	-1.496

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.4914	1.6855	1.6855	2.1796	2.1796
O2	1.4914		2.5382	2.5382	2.4611	2.4611
O3	1.6855	2.5382		2.6069	0.9893	2.9631
O4	1.6855	2.5382	2.6069		2.9631	0.9893
H5	2.1796	2.4611	0.9893	2.9631		2.9926
H6	2.1796	2.4611	2.9631	0.9893	2.9926

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	106.212	S1	O4	H6	106.212
O2	S1	O3	105.898	O2	S1	O4	105.898
O3	S1	O4	101.306

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.942
2	O	-0.530
3	O	-0.606
4	O	-0.606
5	H	0.400
6	H	0.400

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

	x	y	z	Total
	-1.168	-1.254	0.000	1.714
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.766	5.325	0.000
y	5.325	-30.029	0.000
z	0.000	0.000	-28.497

Traceless
	x	y	z
x	-0.504	5.325	0.000
y	5.325	-0.897	0.000
z	0.000	0.000	1.401

Polar
3z²-r²	2.802
x²-y²	0.262
xy	5.325
xz	0.000
yz	0.000

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

	x	y	z
x	3.953	-0.333	0.000
y	-0.333	4.010	0.000
z	0.000	0.000	4.601

<r²> (average value of r²) Å²

<r²>	82.326
(<r²>)^1/2	9.073

	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/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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