CCCBDB calculation results Page

using model chemistry: B3PW91/6-31+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 B3PW91/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3PW91/6-31+G**

	hartrees
Energy at 0K	-624.892168
Energy at 298.15K	-624.895810
HF Energy	-624.892168
Nuclear repulsion energy	191.150927

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3741	3591	105.87
2	A'	1227	1178	193.39
3	A'	1092	1049	14.37
4	A'	754	724	159.07
5	A'	467	449	16.73
6	A'	411	395	158.07
7	A'	319	307	23.70
8	A"	3737	3588	45.21
9	A"	1059	1016	52.80
10	A"	749	719	382.83
11	A"	426	409	60.16
12	A"	123	118	28.35

Unscaled Zero Point Vibrational Energy (zpe) 7052.9 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 6771.4 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 B3PW91/6-31+G**

A	B	C
0.27850	0.25162	0.15843

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.298	0.342	0.000
O2	-1.036	0.974	0.000
O3	0.298	-0.713	1.273
O4	0.298	-0.713	-1.273
H5	-0.624	-0.929	1.504
H6	-0.624	-0.929	-1.504

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.4764	1.6541	1.6541	2.1741	2.1741
O2	1.4764		2.5001	2.5001	2.4605	2.4605
O3	1.6541	2.5001		2.5469	0.9743	2.9341
O4	1.6541	2.5001	2.5469		2.9341	0.9743
H5	2.1741	2.4605	0.9743	2.9341		3.0076
H6	2.1741	2.4605	2.9341	0.9743	3.0076

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	108.856	S1	O4	H6	108.856
O2	S1	O3	105.859	O2	S1	O4	105.859
O3	S1	O4	100.688

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	S	1.071
2	O	-0.672
3	O	-0.578
4	O	-0.578
5	H	0.379
6	H	0.379

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

	x	y	z	Total
	-0.904	-1.348	0.000	1.623
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.898	5.924	0.000
y	5.924	-30.839	0.000
z	0.000	0.000	-28.895

Traceless
	x	y	z
x	-1.031	5.924	0.000
y	5.924	-0.943	0.000
z	0.000	0.000	1.974

Polar
3z²-r²	3.948
x²-y²	-0.059
xy	5.924
xz	0.000
yz	0.000

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

	x	y	z
x	4.566	-0.518	0.000
y	-0.518	4.718	0.000
z	0.000	0.000	5.157

<r²> (average value of r²) Å²

<r²>	80.886
(<r²>)^1/2	8.994

	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: B3PW91/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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