CCCBDB calculation results Page

using model chemistry: mPW1PW91/6-31+G**

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 mPW1PW91/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-624.972333
Energy at 298.15K	-624.976026
HF Energy	-624.972333
Nuclear repulsion energy	191.988424

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3773	3591	115.85
2	A'	1240	1180	200.79
3	A'	1103	1050	13.50
4	A'	774	736	160.69
5	A'	475	452	17.16
6	A'	418	398	159.96
7	A'	325	310	26.79
8	A"	3769	3588	48.23
9	A"	1068	1017	54.95
10	A"	769	732	385.33
11	A"	433	412	64.67
12	A"	127	121	28.97

Unscaled Zero Point Vibrational Energy (zpe) 7136.7 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 6792.7 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 mPW1PW91/6-31+G**

A	B	C
0.28067	0.25420	0.16006

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.298	0.341	0.000
O2	-1.035	0.968	0.000
O3	0.298	-0.710	1.266
O4	0.298	-0.710	-1.266
H5	-0.621	-0.925	1.498
H6	-0.621	-0.925	-1.498

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.4727	1.6453	1.6453	2.1663	2.1663
O2	1.4727		2.4884	2.4884	2.4491	2.4491
O3	1.6453	2.4884		2.5317	0.9720	2.9209
O4	1.6453	2.4884	2.5317		2.9209	0.9720
H5	2.1663	2.4491	0.9720	2.9209		2.9967
H6	2.1663	2.4491	2.9209	0.9720	2.9967

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	108.999	S1	O4	H6	108.999
O2	S1	O3	105.759	O2	S1	O4	105.759
O3	S1	O4	100.594

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	S	1.081
2	O	-0.682
3	O	-0.584
4	O	-0.584
5	H	0.384
6	H	0.384

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

	x	y	z	Total
	-0.881	-1.380	0.000	1.637
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.965	5.928	0.000
y	5.928	-30.838	0.000
z	0.000	0.000	-28.822

Traceless
	x	y	z
x	-1.135	5.928	0.000
y	5.928	-0.945	0.000
z	0.000	0.000	2.080

Polar
3z²-r²	4.159
x²-y²	-0.127
xy	5.928
xz	0.000
yz	0.000

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

	x	y	z
x	4.528	-0.502	0.000
y	-0.502	4.649	0.000
z	0.000	0.000	5.068

<r²> (average value of r²) Å²

<r²>	80.300
(<r²>)^1/2	8.961

	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: mPW1PW91/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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