CCCBDB calculation results Page

using model chemistry: B3LYP/aug-cc-pVTZ

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/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B3LYP/aug-cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-625.174342
Energy at 298.15K	-625.178013
HF Energy	-625.174342
Nuclear repulsion energy	192.052013

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3698	3578	97.95
2	A'	1227	1187	170.63
3	A'	1095	1060	17.60
4	A'	746	722	140.52
5	A'	473	458	14.41
6	A'	394	381	116.49
7	A'	331	321	28.48
8	A"	3695	3575	47.23
9	A"	1081	1045	53.73
10	A"	736	712	344.52
11	A"	429	415	41.37
12	A"	129	125	21.64

Unscaled Zero Point Vibrational Energy (zpe) 7016.9 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 6788.9 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/aug-cc-pVTZ

A	B	C
0.28154	0.25378	0.16007

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.297	0.342	0.000
O2	-1.033	0.964	0.000
O3	0.297	-0.711	1.267
O4	0.297	-0.711	-1.267
H5	-0.625	-0.899	1.509
H6	-0.625	-0.899	-1.509

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.4687	1.6475	1.6475	2.1601	2.1601
O2	1.4687		2.4865	2.4865	2.4319	2.4319
O3	1.6475	2.4865		2.5338	0.9719	2.9307
O4	1.6475	2.4865	2.5338		2.9307	0.9719
H5	2.1601	2.4319	0.9719	2.9307		3.0170
H6	2.1601	2.4319	2.9307	0.9719	3.0170

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	108.338	S1	O4	H6	108.338
O2	S1	O3	105.720	O2	S1	O4	105.720
O3	S1	O4	100.528

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	S	1.289
2	O	-0.739
3	O	-0.447
4	O	-0.447
5	H	0.171
6	H	0.171

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

	x	y	z	Total
	-0.683	-1.294	0.000	1.463
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.816	5.301	0.000
y	5.301	-30.933	0.000
z	0.000	0.000	-28.536

Traceless
	x	y	z
x	-1.082	5.301	0.000
y	5.301	-1.257	0.000
z	0.000	0.000	2.339

Polar
3z²-r²	4.677
x²-y²	0.116
xy	5.301
xz	0.000
yz	0.000

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

	x	y	z
x	5.087	-0.354	0.000
y	-0.354	5.269	0.000
z	0.000	0.000	5.774

<r²> (average value of r²) Å²

<r²>	80.196
(<r²>)^1/2	8.955

	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/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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