CCCBDB calculation results Page

using model chemistry: B2PLYP/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 B2PLYP/6-31G

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B2PLYP/6-31G

	hartrees
Energy at 0K	-624.398401
Energy at 298.15K	-624.401482
HF Energy	-624.223205
Nuclear repulsion energy	175.112975

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 B2PLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3500	3500	33.54
2	A'	1134	1134	28.16
3	A'	939	939	56.25
4	A'	602	602	111.20
5	A'	396	396	137.29
6	A'	319	319	95.90
7	A'	211	211	3.83
8	A"	3497	3497	47.03
9	A"	1079	1079	46.60
10	A"	608	608	235.14
11	A"	333	333	86.97
12	A"	131	131	20.91

Unscaled Zero Point Vibrational Energy (zpe) 6374.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6374.1 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 B2PLYP/6-31G

A	B	C
0.23475	0.20804	0.13252

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.327	0.382	0.000
O2	-1.155	1.033	0.000
O3	0.327	-0.775	1.402
O4	0.327	-0.775	-1.402
H5	-0.612	-0.993	1.634
H6	-0.612	-0.993	-1.634

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.6191	1.8172	1.8172	2.3327	2.3327
O2	1.6191		2.7259	2.7259	2.6587	2.6587
O3	1.8172	2.7259		2.8030	0.9921	3.1848
O4	1.8172	2.7259	2.8030		3.1848	0.9921
H5	2.3327	2.6587	0.9921	3.1848		3.2675
H6	2.3327	2.6587	3.1848	0.9921	3.2675

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	108.684	S1	O4	H6	108.684
O2	S1	O3	104.840	O2	S1	O4	104.840
O3	S1	O4	100.935

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	S	1.152
2	O	-0.612
3	O	-0.656
4	O	-0.656
5	H	0.386
6	H	0.386

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

	x	y	z	Total
	-1.097	-0.681	0.000	1.291
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.949	7.148	0.000
y	7.148	-31.496	0.000
z	0.000	0.000	-30.468

Traceless
	x	y	z
x	-0.967	7.148	0.000
y	7.148	-0.287	0.000
z	0.000	0.000	1.254

Polar
3z²-r²	2.509
x²-y²	-0.453
xy	7.148
xz	0.000
yz	0.000

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

	x	y	z
x	4.207	-0.863	0.000
y	-0.863	4.330	0.000
z	0.000	0.000	5.272

<r²> (average value of r²) Å²

<r²>	93.620
(<r²>)^1/2	9.676

	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: B2PLYP/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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