CCCBDB calculation results Page

using model chemistry: HF/LANL2DZ

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 HF/LANL2DZ

Rotational Constants (cm^-1) from geometry optimized at HF/LANL2DZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/LANL2DZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-235.425922
Energy at 298.15K	-235.429692
HF Energy	-235.425922
Nuclear repulsion energy	102.641968

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 HF/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3962	3566	167.02
2	A'	1274	1146	27.37
3	A'	809	728	114.23
4	A'	776	698	0.94
5	A'	491	442	264.24
6	A'	407	367	81.23
7	A'	315	284	29.93
8	A"	3956	3560	131.12
9	A"	1224	1102	30.64
10	A"	823	741	240.26
11	A"	398	358	187.89
12	A"	228	205	18.33

Unscaled Zero Point Vibrational Energy (zpe) 7331.7 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 6597.8 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 HF/LANL2DZ

A	B	C
0.25211	0.23344	0.14934

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.336	0.376	0.000
O2	-1.207	0.910	0.000
O3	0.336	-0.714	1.297
O4	0.336	-0.714	-1.297
H5	-0.543	-0.933	1.623
H6	-0.543	-0.933	-1.623

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.6324	1.6941	1.6941	2.2627	2.2627
O2	1.6324		2.5881	2.5881	2.5437	2.5437
O3	1.6941	2.5881		2.5937	0.9624	3.0574
O4	1.6941	2.5881	2.5937		3.0574	0.9624
H5	2.2627	2.5437	0.9624	3.0574		3.2470
H6	2.2627	2.5437	3.0574	0.9624	3.2470

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	113.945	S1	O4	H6	113.945
O2	S1	O3	102.142	O2	S1	O4	102.142
O3	S1	O4	99.901

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	S	1.401
2	O	-0.786
3	O	-0.764
4	O	-0.764
5	H	0.456
6	H	0.456

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

	x	y	z	Total
	-0.189	-1.108	0.000	1.124
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.493	8.181	0.000
y	8.181	-31.421	0.000
z	0.000	0.000	-28.466

Traceless
	x	y	z
x	-3.550	8.181	0.000
y	8.181	-0.442	0.000
z	0.000	0.000	3.991

Polar
3z²-r²	7.982
x²-y²	-2.072
xy	8.181
xz	0.000
yz	0.000

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

	x	y	z
x	3.830	-0.856	0.000
y	-0.856	3.347	0.000
z	0.000	0.000	4.369

<r²> (average value of r²) Å²

<r²>	83.710
(<r²>)^1/2	9.149

	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: HF/LANL2DZ

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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