CCCBDB calculation results Page

using model chemistry: B3LYP/6-31G**

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/6-31G**

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-625.011090
Energy at 298.15K	-625.014816
HF Energy	-625.011090
Nuclear repulsion energy	190.657574

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3702	3557	81.75
2	A'	1239	1190	151.28
3	A'	1111	1067	15.41
4	A'	752	723	146.37
5	A'	465	447	24.11
6	A'	432	415	143.09
7	A'	306	294	19.50
8	A"	3699	3554	28.92
9	A"	1089	1047	63.99
10	A"	749	719	330.42
11	A"	428	411	63.49
12	A"	172	165	20.97

Unscaled Zero Point Vibrational Energy (zpe) 7071.7 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 6794.5 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/6-31G**

A	B	C
0.27735	0.24982	0.15772

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.299	0.345	0.000
O2	-1.039	0.972	0.000
O3	0.299	-0.716	1.279
O4	0.299	-0.716	-1.279
H5	-0.632	-0.924	1.487
H6	-0.632	-0.924	-1.487

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.4775	1.6620	1.6620	2.1657	2.1657
O2	1.4775		2.5052	2.5052	2.4444	2.4444
O3	1.6620	2.5052		2.5580	0.9763	2.9261
O4	1.6620	2.5052	2.5580		2.9261	0.9763
H5	2.1657	2.4444	0.9763	2.9261		2.9745
H6	2.1657	2.4444	2.9261	0.9763	2.9745

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	107.483	S1	O4	H6	107.483
O2	S1	O3	105.723	O2	S1	O4	105.723
O3	S1	O4	100.631

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	S	1.050
2	O	-0.580
3	O	-0.560
4	O	-0.560
5	H	0.325
6	H	0.325

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

	x	y	z	Total
	-0.977	-1.304	0.000	1.629
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.974	5.559	0.000
y	5.559	-29.994	0.000
z	0.000	0.000	-28.294

Traceless
	x	y	z
x	-0.829	5.559	0.000
y	5.559	-0.860	0.000
z	0.000	0.000	1.690

Polar
3z²-r²	3.379
x²-y²	0.021
xy	5.559
xz	0.000
yz	0.000

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

	x	y	z
x	3.789	-0.305	0.000
y	-0.305	3.818	0.000
z	0.000	0.000	4.335

<r²> (average value of r²) Å²

<r²>	80.648
(<r²>)^1/2	8.980

	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/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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