CCCBDB calculation results Page

using model chemistry: BLYP/6-31G**

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 BLYP/6-31G**

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-624.971273
Energy at 298.15K	-624.974768
HF Energy	-624.971273
Nuclear repulsion energy	186.681479

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 BLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3547	3520	45.18
2	A'	1178	1169	116.40
3	A'	1062	1054	19.38
4	A'	672	667	124.40
5	A'	435	432	49.06
6	A'	396	393	99.80
7	A'	273	270	10.72
8	A"	3545	3518	19.65
9	A"	1048	1040	54.22
10	A"	669	664	297.90
11	A"	398	395	47.44
12	A"	163	161	17.15

Unscaled Zero Point Vibrational Energy (zpe) 6693.0 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 6641.4 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 BLYP/6-31G**

A	B	C
0.26749	0.23759	0.15008

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.301	0.348	0.000
O2	-1.045	1.004	0.000
O3	0.301	-0.733	1.318
O4	0.301	-0.733	-1.318
H5	-0.646	-0.936	1.510
H6	-0.646	-0.936	-1.510

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.4975	1.7045	1.7045	2.1971	2.1971
O2	1.4975		2.5626	2.5626	2.4913	2.4913
O3	1.7045	2.5626		2.6351	0.9875	2.9890
O4	1.7045	2.5626	2.6351		2.9890	0.9875
H5	2.1971	2.4913	0.9875	2.9890		3.0205
H6	2.1971	2.4913	2.9890	0.9875	3.0205

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	106.337	S1	O4	H6	106.337
O2	S1	O3	106.143	O2	S1	O4	106.143
O3	S1	O4	101.243

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	S	0.959
2	O	-0.526
3	O	-0.522
4	O	-0.522
5	H	0.306
6	H	0.306

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

	x	y	z	Total
	-1.066	-1.161	0.000	1.577
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.782	5.317	0.000
y	5.317	-30.073	0.000
z	0.000	0.000	-28.645

Traceless
	x	y	z
x	-0.423	5.317	0.000
y	5.317	-0.859	0.000
z	0.000	0.000	1.283

Polar
3z²-r²	2.565
x²-y²	0.291
xy	5.317
xz	0.000
yz	0.000

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

	x	y	z
x	3.981	-0.336	0.000
y	-0.336	4.102	0.000
z	0.000	0.000	4.719

<r²> (average value of r²) Å²

<r²>	83.598
(<r²>)^1/2	9.143

	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: BLYP/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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