CCCBDB calculation results Page

using model chemistry: B3LYP/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 B3LYP/3-21G*

Rotational Constants (cm^-1) from geometry optimized at B3LYP/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/3-21G*

	hartrees
Energy at 0K	-621.908007
Energy at 298.15K	-621.911816
HF Energy	-621.908007
Nuclear repulsion energy	190.337479

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 B3LYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3366	3238	14.67
2	A'	1231	1185	126.81
3	A'	1102	1060	4.37
4	A'	753	725	140.22
5	A'	501	482	97.57
6	A'	429	413	103.65
7	A'	290	279	22.16
8	A"	3364	3236	5.94
9	A"	1067	1027	45.38
10	A"	766	737	332.89
11	A"	460	443	91.61
12	A"	201	194	11.59

Unscaled Zero Point Vibrational Energy (zpe) 6766.1 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 6509.0 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 B3LYP/3-21G*

A	B	C
0.27871	0.24774	0.15788

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.300	0.345	0.000
O2	-1.042	0.966	0.000
O3	0.300	-0.704	1.282
O4	0.300	-0.704	-1.282
H5	-0.638	-0.991	1.505
H6	-0.638	-0.991	-1.505

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.4791	1.6570	1.6570	2.2212	2.2212
O2	1.4791		2.4973	2.4973	2.5023	2.5023
O3	1.6570	2.4973		2.5646	1.0065	2.9554
O4	1.6570	2.4973	2.5646		2.9554	1.0065
H5	2.2212	2.5023	1.0065	2.9554		3.0108
H6	2.2212	2.5023	2.9554	1.0065	3.0108

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	110.624	S1	O4	H6	110.624
O2	S1	O3	105.419	O2	S1	O4	105.419
O3	S1	O4	101.402

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	S	0.992
2	O	-0.523
3	O	-0.582
4	O	-0.582
5	H	0.348
6	H	0.348

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

	x	y	z	Total
	-1.335	-1.495	0.000	2.004
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.893	5.932	0.000
y	5.932	-29.150	0.000
z	0.000	0.000	-28.289

Traceless
	x	y	z
x	-1.174	5.932	0.000
y	5.932	-0.059	0.000
z	0.000	0.000	1.233

Polar
3z²-r²	2.466
x²-y²	-0.744
xy	5.932
xz	0.000
yz	0.000

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

	x	y	z
x	3.291	-0.121	0.000
y	-0.121	3.263	0.000
z	0.000	0.000	3.787

<r²> (average value of r²) Å²

<r²>	80.688
(<r²>)^1/2	8.983

	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: B3LYP/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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