CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/cc-pVDZ

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 B3LYPultrafine/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYPultrafine/cc-pVDZ

	hartrees
Energy at 0K	-625.032613
Energy at 298.15K	-625.036329
HF Energy	-625.032613
Nuclear repulsion energy	188.929830

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 B3LYPultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3648	3539	85.37
2	A'	1211	1175	119.95
3	A'	1087	1055	28.55
4	A'	736	714	130.76
5	A'	453	440	22.13
6	A'	419	407	134.68
7	A'	310	300	11.48
8	A"	3645	3536	28.65
9	A"	1080	1048	49.64
10	A"	732	710	304.91
11	A"	422	409	55.60
12	A"	182	176	16.39

Unscaled Zero Point Vibrational Energy (zpe) 6962.7 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 6753.8 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 B3LYPultrafine/cc-pVDZ

A	B	C
0.27246	0.24491	0.15517

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

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.304	0.352	0.000
O2	-1.055	0.969	0.000
O3	0.304	-0.724	1.291
O4	0.304	-0.724	-1.291
H5	-0.640	-0.901	1.485
H6	-0.640	-0.901	-1.485

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.4929	1.6808	1.6808	2.1602	2.1602
O2	1.4929		2.5263	2.5263	2.4242	2.4242
O3	1.6808	2.5263		2.5830	0.9796	2.9378
O4	1.6808	2.5263	2.5830		2.9378	0.9796
H5	2.1602	2.4242	0.9796	2.9378		2.9699
H6	2.1602	2.4242	2.9378	0.9796	2.9699

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	105.530	S1	O4	H6	105.530
O2	S1	O3	105.348	O2	S1	O4	105.348
O3	S1	O4	100.419

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	S	0.853
2	O	-0.487
3	O	-0.346
4	O	-0.346
5	H	0.163
6	H	0.163

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

	x	y	z	Total
	-0.724	-1.041	0.000	1.268
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.728	5.386	0.000
y	5.386	-30.145	0.000
z	0.000	0.000	-28.572

Traceless
	x	y	z
x	-0.370	5.386	0.000
y	5.386	-0.995	0.000
z	0.000	0.000	1.364

Polar
3z²-r²	2.729
x²-y²	0.417
xy	5.386
xz	0.000
yz	0.000

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

	x	y	z
x	3.703	-0.352	0.000
y	-0.352	3.767	0.000
z	0.000	0.000	4.416

<r²> (average value of r²) Å²

<r²>	81.699
(<r²>)^1/2	9.039

	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: B3LYPultrafine/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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