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	-624.610590
Energy at 298.15K	-624.614174
HF Energy	-624.610590
Nuclear repulsion energy	188.449622

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'	3590	3540	58.40
2	A'	1201	1184	131.49
3	A'	1075	1060	11.01
4	A'	709	699	125.96
5	A'	448	442	47.07
6	A'	408	403	108.88
7	A'	282	278	12.78
8	A"	3587	3538	22.04
9	A"	1046	1032	56.71
10	A"	710	700	307.66
11	A"	411	405	56.19
12	A"	164	162	16.13

Unscaled Zero Point Vibrational Energy (zpe) 6814.9 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 6721.5 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
0.27223	0.24286	0.15347

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	1.301
O4	0.301	-0.724	-1.301
H5	-0.645	-0.921	1.493
H6	-0.645	-0.921	-1.493

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.4914	1.6838	1.6838	2.1740	2.1740
O2	1.4914		2.5370	2.5370	2.4568	2.4568
O3	1.6838	2.5370		2.6026	0.9853	2.9569
O4	1.6838	2.5370	2.6026		2.9569	0.9853
H5	2.1740	2.4568	0.9853	2.9569		2.9863
H6	2.1740	2.4568	2.9569	0.9853	2.9863

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	106.101	S1	O4	H6	106.101
O2	S1	O3	105.909	O2	S1	O4	105.909
O3	S1	O4	101.219

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.951
2	O	-0.531
3	O	-0.529
4	O	-0.529
5	H	0.319
6	H	0.319

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

	x	y	z	Total
	-1.118	-1.257	0.000	1.683
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.758	5.258	0.000
y	5.258	-30.010	0.000
z	0.000	0.000	-28.421

Traceless
	x	y	z
x	-0.542	5.258	0.000
y	5.258	-0.921	0.000
z	0.000	0.000	1.463

Polar
3z²-r²	2.926
x²-y²	0.252
xy	5.258
xz	0.000
yz	0.000

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

	x	y	z
x	3.960	-0.331	0.000
y	-0.331	4.021	0.000
z	0.000	0.000	4.606

<r²> (average value of r²) Å²

<r²>	82.172
(<r²>)^1/2	9.065

	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)