CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/aug-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 PBEPBEultrafine/aug-cc-pVDZ

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBEultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-624.680197
Energy at 298.15K	-624.683622
HF Energy	-624.680197
Nuclear repulsion energy	185.997552

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3579	3558	70.01
2	A'	1157	1150	124.44
3	A'	1038	1031	29.96
4	A'	677	673	111.53
5	A'	415	412	9.52
6	A'	369	366	126.31
7	A'	288	286	3.90
8	A"	3577	3555	43.54
9	A"	1042	1036	47.28
10	A"	672	667	304.25
11	A"	386	383	33.31
12	A"	131	130	15.56

Unscaled Zero Point Vibrational Energy (zpe) 6664.6 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 6624.0 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/aug-cc-pVDZ

A	B	C
0.26509	0.23644	0.14936

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.306	0.351	0.000
O2	-1.062	0.995	0.000
O3	0.306	-0.738	1.317
O4	0.306	-0.738	-1.317
H5	-0.643	-0.881	1.541
H6	-0.643	-0.881	-1.541

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.5122	1.7093	1.7093	2.1884	2.1884
O2	1.5122		2.5714	2.5714	2.4633	2.4633
O3	1.7093	2.5714		2.6344	0.9845	3.0143
O4	1.7093	2.5714	2.6344		3.0143	0.9845
H5	2.1884	2.4633	0.9845	3.0143		3.0811
H6	2.1884	2.4633	3.0143	0.9845	3.0811

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	105.477	S1	O4	H6	105.477
O2	S1	O3	105.753	O2	S1	O4	105.753
O3	S1	O4	100.816

Electronic energy levels

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

Number	Element	Mulliken
1	S	1.264
2	O	-0.655
3	O	-0.446
4	O	-0.446
5	H	0.141
6	H	0.141

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

	x	y	z	Total
	-0.710	-0.961	0.000	1.195
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.702	5.111	0.000
y	5.111	-31.429	0.000
z	0.000	0.000	-29.127

Traceless
	x	y	z
x	-0.424	5.111	0.000
y	5.111	-1.514	0.000
z	0.000	0.000	1.939

Polar
3z²-r²	3.878
x²-y²	0.727
xy	5.111
xz	0.000
yz	0.000

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

	x	y	z
x	5.427	-0.535	0.000
y	-0.535	5.708	0.000
z	0.000	0.000	6.399

<r²> (average value of r²) Å²

<r²>	84.522
(<r²>)^1/2	9.194

	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/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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