CCCBDB calculation results Page

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

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

Geometric Data calculated at PBEPBE/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-624.680193
Energy at 298.15K	-624.683619
HF Energy	-624.680193
Nuclear repulsion energy	185.995256

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 PBEPBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3582	3560	69.95
2	A'	1158	1151	125.57
3	A'	1039	1033	28.93
4	A'	678	674	111.50
5	A'	415	412	9.53
6	A'	370	368	126.68
7	A'	288	286	3.66
8	A"	3579	3557	43.56
9	A"	1042	1035	46.95
10	A"	672	668	304.01
11	A"	384	382	33.56
12	A"	131	131	15.91

Unscaled Zero Point Vibrational Energy (zpe) 6668.3 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 6627.6 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 PBEPBE/aug-cc-pVDZ

A	B	C
0.26507	0.23645	0.14934

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

Geometric Data calculated at PBEPBE/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	0.996	0.000
O3	0.306	-0.739	1.317
O4	0.306	-0.739	-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	2.1885	2.1885
O2	1.5122		2.5716	2.5716	2.4637	2.4637
O3	1.7093	2.5716		2.6344	0.9845	3.0146
O4	1.7093	2.5716	2.6344		3.0146	0.9845
H5	2.1885	2.4637	0.9845	3.0146		3.0816
H6	2.1885	2.4637	3.0146	0.9845	3.0816

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	105.484	S1	O4	H6	105.484
O2	S1	O3	105.765	O2	S1	O4	105.765
O3	S1	O4	100.820

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/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
	-0.711	-0.962	0.000	1.196
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	-31.431	0.000
z	0.000	0.000	-29.124

Traceless
	x	y	z
x	-0.424	5.111	0.000
y	5.111	-1.518	0.000
z	0.000	0.000	1.942

Polar
3z²-r²	3.885
x²-y²	0.729
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	5.426	-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>	84.526
(<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: PBEPBE/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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