CCCBDB calculation results Page

using model chemistry: mPW1PW91/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 mPW1PW91/cc-pVTZ

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

Geometric Data calculated at mPW1PW91/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at mPW1PW91/cc-pVTZ

	hartrees
Energy at 0K	-625.108210
Energy at 298.15K	-625.112038
HF Energy	-625.108210
Nuclear repulsion energy	193.964830

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3762	3609	106.38
2	A'	1265	1213	169.35
3	A'	1120	1075	10.19
4	A'	795	762	141.10
5	A'	490	470	15.98
6	A'	424	407	121.87
7	A'	340	326	30.42
8	A"	3759	3606	41.51
9	A"	1092	1048	55.86
10	A"	790	758	342.36
11	A"	450	432	54.79
12	A"	154	148	20.80

Unscaled Zero Point Vibrational Energy (zpe) 7221.2 cm^-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 6926.6 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-pVTZ

A	B	C
0.28692	0.25929	0.16383

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

Geometric Data calculated at mPW1PW91/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.297	0.339	0.000
O2	-1.031	0.948	0.000
O3	0.297	-0.701	1.253
O4	0.297	-0.701	-1.253
H5	-0.626	-0.892	1.474
H6	-0.626	-0.892	-1.474

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.4606	1.6284	1.6284	2.1305	2.1305
O2	1.4606		2.4602	2.4602	2.3918	2.3918
O3	1.6284	2.4602		2.5054	0.9681	2.8850
O4	1.6284	2.4602	2.5054		2.8850	0.9681
H5	2.1305	2.3918	0.9681	2.8850		2.9481
H6	2.1305	2.3918	2.8850	0.9681	2.9481

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	107.544	S1	O4	H6	107.544
O2	S1	O3	105.450	O2	S1	O4	105.450
O3	S1	O4	100.579

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.744
2	O	-0.484
3	O	-0.328
4	O	-0.328
5	H	0.198
6	H	0.198

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

	x	y	z	Total
	-0.763	-1.434	0.000	1.624
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.014	5.215	0.000
y	5.215	-30.154	0.000
z	0.000	0.000	-27.893

Traceless
	x	y	z
x	-0.991	5.215	0.000
y	5.215	-1.200	0.000
z	0.000	0.000	2.191

Polar
3z²-r²	4.382
x²-y²	0.140
xy	5.215
xz	0.000
yz	0.000

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

	x	y	z
x	4.224	-0.299	0.000
y	-0.299	4.249	0.000
z	0.000	0.000	4.752

<r²> (average value of r²) Å²

<r²>	78.380
(<r²>)^1/2	8.853

	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-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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