CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/6-31+G**

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 PBEPBEultrafine/6-31+G**

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

Geometric Data calculated at PBEPBEultrafine/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31+G**

	hartrees
Energy at 0K	-624.630946
Energy at 298.15K	-624.634387
HF Energy	-624.630946
Nuclear repulsion energy	187.824339

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 PBEPBEultrafine/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3594	3553	73.64
2	A'	1172	1158	162.40
3	A'	1047	1035	17.01
4	A'	685	677	137.96
5	A'	434	429	20.37
6	A'	388	383	145.29
7	A'	293	290	10.68
8	A"	3591	3550	36.71
9	A"	1017	1005	45.03
10	A"	680	673	360.43
11	A"	400	396	45.90
12	A"	114	113	24.29

Unscaled Zero Point Vibrational Energy (zpe) 6706.9 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 6630.4 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 PBEPBEultrafine/6-31+G**

A	B	C
0.27011	0.24153	0.15213

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

Geometric Data calculated at PBEPBEultrafine/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.300	0.345	0.000
O2	-1.042	1.000	0.000
O3	0.300	-0.728	1.304
O4	0.300	-0.728	-1.304
H5	-0.638	-0.936	1.522
H6	-0.638	-0.936	-1.522

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.4942	1.6886	1.6886	2.1997	2.1997
O2	1.4942		2.5474	2.5474	2.4962	2.4962
O3	1.6886	2.5474		2.6087	0.9854	2.9857
O4	1.6886	2.5474	2.6087		2.9857	0.9854
H5	2.1997	2.4962	0.9854	2.9857		3.0449
H6	2.1997	2.4962	2.9857	0.9854	3.0449

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	107.782	S1	O4	H6	107.782
O2	S1	O3	106.175	O2	S1	O4	106.175
O3	S1	O4	101.151

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.947
2	O	-0.606
3	O	-0.535
4	O	-0.535
5	H	0.365
6	H	0.365

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

	x	y	z	Total
	-1.013	-1.185	0.000	1.559
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.981	5.758	0.000
y	5.758	-31.238	0.000
z	0.000	0.000	-29.532

Traceless
	x	y	z
x	-0.596	5.758	0.000
y	5.758	-0.982	0.000
z	0.000	0.000	1.578

Polar
3z²-r²	3.156
x²-y²	0.257
xy	5.758
xz	0.000
yz	0.000

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

	x	y	z
x	4.915	-0.590	0.000
y	-0.590	5.200	0.000
z	0.000	0.000	5.747

<r²> (average value of r²) Å²

<r²>	83.479
(<r²>)^1/2	9.137

	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: PBEPBEultrafine/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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