CCCBDB calculation results Page

using model chemistry: B1B95/3-21G*

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 B1B95/3-21G*

Rotational Constants (cm^-1) from geometry optimized at B1B95/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B1B95/3-21G*

	hartrees
Energy at 0K	-621.874945
Energy at 298.15K	-621.878829
HF Energy	-621.874945
Nuclear repulsion energy	192.458304

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 B1B95/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3446	3290	28.56
2	A'	1260	1203	148.02
3	A'	1107	1057	1.07
4	A'	806	769	152.73
5	A'	512	489	100.48
6	A'	446	426	117.31
7	A'	302	288	28.69
8	A"	3443	3288	10.96
9	A"	1061	1013	40.41
10	A"	818	781	366.08
11	A"	469	448	109.81
12	A"	195	187	13.40

Unscaled Zero Point Vibrational Energy (zpe) 6932.5 cm^-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 6619.8 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 B1B95/3-21G*

A	B	C
0.28379	0.25454	0.16192

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

Geometric Data calculated at B1B95/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.299	0.343	0.000
O2	-1.037	0.953	0.000
O3	0.299	-0.696	1.262
O4	0.299	-0.696	-1.262
H5	-0.628	-0.989	1.497
H6	-0.628	-0.989	-1.497

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.4683	1.6349	1.6349	2.2076	2.2076
O2	1.4683		2.4691	2.4691	2.4856	2.4856
O3	1.6349	2.4691		2.5241	0.9999	2.9251
O4	1.6349	2.4691	2.5241		2.9251	0.9999
H5	2.2076	2.4856	0.9999	2.9251		2.9937
H6	2.2076	2.4856	2.9251	0.9999	2.9937

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	111.547	S1	O4	H6	111.547
O2	S1	O3	105.313	O2	S1	O4	105.313
O3	S1	O4	101.058

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G* Charges (e)

Number	Element	Mulliken
1	S	1.011
2	O	-0.536
3	O	-0.603
4	O	-0.603
5	H	0.366
6	H	0.366

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

	x	y	z	Total
	-1.376	-1.604	0.000	2.114
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.881	6.057	0.000
y	6.057	-28.962	0.000
z	0.000	0.000	-27.935

Traceless
	x	y	z
x	-1.433	6.057	0.000
y	6.057	-0.054	0.000
z	0.000	0.000	1.487

Polar
3z²-r²	2.974
x²-y²	-0.919
xy	6.057
xz	0.000
yz	0.000

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

	x	y	z
x	3.214	-0.118	0.000
y	-0.118	3.155	0.000
z	0.000	0.000	3.629

<r²> (average value of r²) Å²

<r²>	79.138
(<r²>)^1/2	8.896

	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: B1B95/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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