CCCBDB calculation results Page

using model chemistry: LSDA/6-31+G**

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 LSDA/6-31+G**

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

Geometric Data calculated at LSDA/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at LSDA/6-31+G**

	hartrees
Energy at 0K	-622.910156
Energy at 298.15K	-622.913704
HF Energy	-622.910156
Nuclear repulsion energy	191.124366

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 LSDA/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3596	3542	98.47
2	A'	1198	1180	182.69
3	A'	1039	1023	5.42
4	A'	743	731	146.63
5	A'	450	443	23.27
6	A'	407	401	153.61
7	A'	303	299	16.46
8	A"	3593	3539	41.10
9	A"	988	973	45.73
10	A"	746	735	388.16
11	A"	418	412	67.43
12	A"	111	109	21.31

Unscaled Zero Point Vibrational Energy (zpe) 6795.7 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 6693.7 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 LSDA/6-31+G**

A	B	C
0.28000	0.25066	0.15901

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

Geometric Data calculated at LSDA/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.301	0.342	0.000
O2	-1.045	0.960	0.000
O3	0.301	-0.707	1.275
O4	0.301	-0.707	-1.275
H5	-0.638	-0.916	1.499
H6	-0.638	-0.916	-1.499

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.4814	1.6512	1.6512	2.1703	2.1703
O2	1.4814		2.4936	2.4936	2.4357	2.4357
O3	1.6512	2.4936		2.5501	0.9874	2.9356
O4	1.6512	2.4936	2.5501		2.9356	0.9874
H5	2.1703	2.4357	0.9874	2.9356		2.9972
H6	2.1703	2.4357	2.9356	0.9874	2.9972

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	108.023	S1	O4	H6	108.023
O2	S1	O3	105.374	O2	S1	O4	105.374
O3	S1	O4	101.100

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.948
2	O	-0.628
3	O	-0.544
4	O	-0.544
5	H	0.384
6	H	0.384

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

	x	y	z	Total
	-1.010	-1.318	0.000	1.661
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.152	5.786	0.000
y	5.786	-31.099	0.000
z	0.000	0.000	-29.199

Traceless
	x	y	z
x	-1.003	5.786	0.000
y	5.786	-0.924	0.000
z	0.000	0.000	1.927

Polar
3z²-r²	3.853
x²-y²	-0.053
xy	5.786
xz	0.000
yz	0.000

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

	x	y	z
x	4.870	-0.502	0.000
y	-0.502	4.995	0.000
z	0.000	0.000	5.495

<r²> (average value of r²) Å²

<r²>	80.923
(<r²>)^1/2	8.996

	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: LSDA/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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