CCCBDB calculation results Page

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

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

Geometric Data calculated at SVWN/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at SVWN/6-31G*

	hartrees
Energy at 0K	-622.879204
Energy at 298.15K	-622.882895
HF Energy	-622.879204
Nuclear repulsion energy	191.557223

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 SVWN/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3531	3464	79.35
2	A'	1231	1208	145.78
3	A'	1086	1066	6.11
4	A'	764	749	129.79
5	A'	470	461	77.96
6	A'	426	418	97.97
7	A'	291	286	15.66
8	A"	3528	3461	25.52
9	A"	1045	1025	66.52
10	A"	774	759	332.18
11	A"	432	424	76.87
12	A"	165	162	13.45

Unscaled Zero Point Vibrational Energy (zpe) 6871.6 cm^-1
Scaled (by 0.981) Zero Point Vibrational Energy (zpe) 6741.0 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 SVWN/6-31G*

A	B	C
0.28242	0.25083	0.16009

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

Geometric Data calculated at SVWN/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.302	0.342	0.000
O2	-1.048	0.946	0.000
O3	0.302	-0.703	1.275
O4	0.302	-0.703	-1.275
H5	-0.648	-0.896	1.476
H6	-0.648	-0.896	-1.476

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.4787	1.6491	1.6491	2.1487	2.1487
O2	1.4787		2.4836	2.4836	2.3945	2.3945
O3	1.6491	2.4836		2.5503	0.9901	2.9174
O4	1.6491	2.4836	2.5503		2.9174	0.9901
H5	2.1487	2.3945	0.9901	2.9174		2.9529
H6	2.1487	2.3945	2.9174	0.9901	2.9529

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	106.308	S1	O4	H6	106.308
O2	S1	O3	105.001	O2	S1	O4	105.001
O3	S1	O4	101.291

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.890
2	O	-0.525
3	O	-0.600
4	O	-0.600
5	H	0.418
6	H	0.418

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

	x	y	z	Total
	-1.197	-1.348	0.000	1.803
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.944	5.348	0.000
y	5.348	-29.985	0.000
z	0.000	0.000	-28.219

Traceless
	x	y	z
x	-0.842	5.348	0.000
y	5.348	-0.904	0.000
z	0.000	0.000	1.746

Polar
3z²-r²	3.492
x²-y²	0.041
xy	5.348
xz	0.000
yz	0.000

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

	x	y	z
x	3.917	-0.260	0.000
y	-0.260	3.855	0.000
z	0.000	0.000	4.431

<r²> (average value of r²) Å²

<r²>	79.827
(<r²>)^1/2	8.935

	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: SVWN/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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