CCCBDB calculation results Page

using model chemistry: mPW1PW91/cc-pVDZ

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 mPW1PW91/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at mPW1PW91/cc-pVDZ

	hartrees
Energy at 0K	-624.978991
Energy at 298.15K	-624.982789
HF Energy	-624.978991
Nuclear repulsion energy	190.660214

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 mPW1PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3717	3562	110.47
2	A'	1237	1185	139.48
3	A'	1105	1059	20.19
4	A'	775	743	136.30
5	A'	467	447	18.41
6	A'	430	412	145.59
7	A'	321	308	15.93
8	A"	3714	3559	33.14
9	A"	1085	1040	51.43
10	A"	773	741	316.50
11	A"	433	415	63.19
12	A"	183	175	17.20

Unscaled Zero Point Vibrational Energy (zpe) 7119.6 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 6822.7 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 mPW1PW91/cc-pVDZ

A	B	C
0.27704	0.25011	0.15838

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

Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.303	0.348	0.000
O2	-1.052	0.957	0.000
O3	0.303	-0.716	1.277
O4	0.303	-0.716	-1.277
H5	-0.637	-0.890	1.471
H6	-0.637	-0.890	-1.471

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.4850	1.6621	1.6621	2.1404	2.1404
O2	1.4850		2.5028	2.5028	2.3977	2.3977
O3	1.6621	2.5028		2.5532	0.9755	2.9090
O4	1.6621	2.5028	2.5532		2.9090	0.9755
H5	2.1404	2.3977	0.9755	2.9090		2.9418
H6	2.1404	2.3977	2.9090	0.9755	2.9418

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	105.513	S1	O4	H6	105.513
O2	S1	O3	105.224	O2	S1	O4	105.224
O3	S1	O4	100.361

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	S	0.866
2	O	-0.503
3	O	-0.353
4	O	-0.353
5	H	0.172
6	H	0.172

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

	x	y	z	Total
	-0.751	-1.141	0.000	1.366
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.710	5.400	0.000
y	5.400	-30.084	0.000
z	0.000	0.000	-28.350

Traceless
	x	y	z
x	-0.493	5.400	0.000
y	5.400	-1.054	0.000
z	0.000	0.000	1.547

Polar
3z²-r²	3.094
x²-y²	0.374
xy	5.400
xz	0.000
yz	0.000

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

	x	y	z
x	3.649	-0.356	0.000
y	-0.356	3.661	0.000
z	0.000	0.000	4.263

<r²> (average value of r²) Å²

<r²>	80.406
(<r²>)^1/2	8.967

	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: mPW1PW91/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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