CCCBDB calculation results Page

using model chemistry: B3LYP/CEP-121G*

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 B3LYP/CEP-121G*

Rotational Constants (cm^-1) from geometry optimized at B3LYP/CEP-121G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/CEP-121G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-59.244395
Energy at 298.15K	-59.248028
HF Energy	-59.244395
Nuclear repulsion energy	72.282239

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 B3LYP/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3666	3554	63.87
2	A'	1215	1178	145.34
3	A'	1092	1059	41.82
4	A'	734	712	147.03
5	A'	453	439	20.73
6	A'	418	405	160.07
7	A'	312	303	14.73
8	A"	3664	3551	30.51
9	A"	1090	1057	71.43
10	A"	728	706	350.60
11	A"	417	404	58.98
12	A"	141	137	28.34

Unscaled Zero Point Vibrational Energy (zpe) 6964.3 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 6751.2 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 B3LYP/CEP-121G*

A	B	C
0.27394	0.24463	0.15526

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.303	0.349	0.000
O2	-1.054	0.969	0.000
O3	0.303	-0.719	1.291
O4	0.303	-0.719	-1.291
H5	-0.632	-0.912	1.514
H6	-0.632	-0.912	-1.514

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.4919	1.6762	1.6762	2.1813	2.1813
O2	1.4919		2.5219	2.5219	2.4516	2.4516
O3	1.6762	2.5219		2.5829	0.9800	2.9635
O4	1.6762	2.5219	2.5829		2.9635	0.9800
H5	2.1813	2.4516	0.9800	2.9635		3.0284
H6	2.1813	2.4516	2.9635	0.9800	3.0284

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	107.499	S1	O4	H6	107.499
O2	S1	O3	105.355	O2	S1	O4	105.355
O3	S1	O4	100.789

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	S	0.770
2	O	-0.491
3	O	-0.556
4	O	-0.556
5	H	0.416
6	H	0.416

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

	x	y	z	Total
	-0.946	-1.173	0.000	1.507
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.835	5.890	0.000
y	5.890	-29.972	0.000
z	0.000	0.000	-28.077

Traceless
	x	y	z
x	-0.810	5.890	0.000
y	5.890	-1.016	0.000
z	0.000	0.000	1.826

Polar
3z²-r²	3.652
x²-y²	0.137
xy	5.890
xz	0.000
yz	0.000

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

	x	y	z
x	4.245	-0.365	0.000
y	-0.365	4.261	0.000
z	0.000	0.000	4.862

<r²> (average value of r²) Å²

<r²>	66.253
(<r²>)^1/2	8.140

	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: B3LYP/CEP-121G*

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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