CCCBDB calculation results Page

using model chemistry: LSDA/STO-3G

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/STO-3G

Rotational Constants (cm^-1) from geometry optimized at LSDA/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at LSDA/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at LSDA/STO-3G

	hartrees
Energy at 0K	-615.176516
Energy at 298.15K	-615.179634
HF Energy	-615.176516
Nuclear repulsion energy	178.657067

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3475	3112	53.53
2	A'	1275	1142	10.86
3	A'	1050	940	12.67
4	A'	711	636	24.07
5	A'	503	450	61.62
6	A'	269	241	14.05
7	A'	180	161	8.99
8	A"	3470	3107	1.20
9	A"	1226	1098	25.70
10	A"	699	626	95.43
11	A"	498	446	28.18
12	A"	140	125	1.08

Unscaled Zero Point Vibrational Energy (zpe) 6747.1 cm^-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 6042.0 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 LSDA/STO-3G

A	B	C
0.25369	0.20772	0.14754

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

Geometric Data calculated at LSDA/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.350	0.455	0.000
O2	-1.227	0.742	0.000
O3	0.350	-0.728	1.374
O4	0.350	-0.728	-1.374
H5	-0.696	-0.782	1.430
H6	-0.696	-0.782	-1.430

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.6032	1.8127	1.8127	2.1609	2.1609
O2	1.6032		2.5562	2.5562	2.1559	2.1559
O3	1.8127	2.5562		2.7472	1.0494	2.9930
O4	1.8127	2.5562	2.7472		2.9930	1.0494
H5	2.1609	2.1559	1.0494	2.9930		2.8598
H6	2.1609	2.1559	2.9930	1.0494	2.8598

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	94.259	S1	O4	H6	94.259
O2	S1	O3	96.704	O2	S1	O4	96.704
O3	S1	O4	98.538

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/STO-3G Charges (e)

Number	Element	Mulliken
1	S	0.565
2	O	-0.330
3	O	-0.269
4	O	-0.269
5	H	0.151
6	H	0.151

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

	x	y	z	Total
	-0.411	0.280	0.000	0.497
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.849	3.428	0.000
y	3.428	-26.405	0.000
z	0.000	0.000	-26.900

Traceless
	x	y	z
x	-0.196	3.428	0.000
y	3.428	0.470	0.000
z	0.000	0.000	-0.273

Polar
3z²-r²	-0.547
x²-y²	-0.444
xy	3.428
xz	0.000
yz	0.000

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

	x	y	z
x	2.569	-0.380	0.000
y	-0.380	1.962	0.000
z	0.000	0.000	3.271

<r²> (average value of r²) Å²

<r²>	85.318
(<r²>)^1/2	9.237

	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/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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