CCCBDB calculation results Page

using model chemistry: LSDA/cc-pVTZ

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/cc-pVTZ

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

Geometric Data calculated at LSDA/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at LSDA/cc-pVTZ

	hartrees
Energy at 0K	-623.052670
Energy at 298.15K	-623.056389
HF Energy	-623.052670
Nuclear repulsion energy	193.375284

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3586	3547	100.51
2	A'	1226	1213	149.51
3	A'	1064	1053	6.53
4	A'	764	756	126.49
5	A'	461	456	11.11
6	A'	418	414	129.97
7	A'	323	319	18.53
8	A"	3582	3543	35.70
9	A"	1024	1013	50.88
10	A"	768	759	338.72
11	A"	437	432	58.04
12	A"	149	147	14.44

Unscaled Zero Point Vibrational Energy (zpe) 6901.2 cm^-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 6826.0 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/cc-pVTZ

A	B	C
0.28699	0.25656	0.16351

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

Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.301	0.341	0.000
O2	-1.043	0.933	0.000
O3	0.301	-0.699	1.258
O4	0.301	-0.699	-1.258
H5	-0.644	-0.869	1.472
H6	-0.644	-0.869	-1.472

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.4683	1.6323	1.6323	2.1271	2.1271
O2	1.4683		2.4600	2.4600	2.3611	2.3611
O3	1.6323	2.4600		2.5169	0.9836	2.8945
O4	1.6323	2.4600	2.5169		2.8945	0.9836
H5	2.1271	2.3611	0.9836	2.8945		2.9443
H6	2.1271	2.3611	2.8945	0.9836	2.9443

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	106.136	S1	O4	H6	106.136
O2	S1	O3	104.886	O2	S1	O4	104.886
O3	S1	O4	100.883

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	S	0.640
2	O	-0.434
3	O	-0.302
4	O	-0.302
5	H	0.199
6	H	0.199

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

	x	y	z	Total
	-0.855	-1.335	0.000	1.585
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.176	5.058	0.000
y	5.058	-30.438	0.000
z	0.000	0.000	-28.222

Traceless
	x	y	z
x	-0.846	5.058	0.000
y	5.058	-1.239	0.000
z	0.000	0.000	2.085

Polar
3z²-r²	4.170
x²-y²	0.263
xy	5.058
xz	0.000
yz	0.000

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

	x	y	z
x	4.446	-0.268	0.000
y	-0.268	4.434	0.000
z	0.000	0.000	5.029

<r²> (average value of r²) Å²

<r²>	78.739
(<r²>)^1/2	8.873

	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/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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