CCCBDB calculation results Page

using model chemistry: B2PLYP/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 B2PLYP/6-31G**

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B2PLYP/6-31G**

	hartrees
Energy at 0K	-624.667342
Energy at 298.15K	-624.671091
HF Energy	-624.434148
Nuclear repulsion energy	190.989478

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 B2PLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3731	3731	91.47
2	A'	1248	1248	145.22
3	A'	1120	1120	16.84
4	A'	763	763	156.23
5	A'	470	470	27.67
6	A'	439	439	142.90
7	A'	308	308	20.91
8	A"	3728	3728	33.74
9	A"	1100	1100	66.40
10	A"	761	761	338.01
11	A"	433	433	66.43
12	A"	168	168	21.12

Unscaled Zero Point Vibrational Energy (zpe) 7133.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7133.6 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 B2PLYP/6-31G**

A	B	C
0.27768	0.25126	0.15850

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

Geometric Data calculated at B2PLYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.300	0.346	0.000
O2	-1.040	0.969	0.000
O3	0.300	-0.715	1.275
O4	0.300	-0.715	-1.275
H5	-0.631	-0.924	1.477
H6	-0.631	-0.924	-1.477

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.4777	1.6582	1.6582	2.1589	2.1589
O2	1.4777		2.5011	2.5011	2.4360	2.4360
O3	1.6582	2.5011		2.5492	0.9750	2.9125
O4	1.6582	2.5011	2.5492		2.9125	0.9750
H5	2.1589	2.4360	0.9750	2.9125		2.9548
H6	2.1589	2.4360	2.9125	0.9750	2.9548

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	107.283	S1	O4	H6	107.283
O2	S1	O3	105.653	O2	S1	O4	105.653
O3	S1	O4	100.464

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	S	1.088
2	O	-0.590
3	O	-0.580
4	O	-0.580
5	H	0.332
6	H	0.332

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

	x	y	z	Total
	-1.004	-1.271	0.000	1.620
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.129	5.609	0.000
y	5.609	-30.171	0.000
z	0.000	0.000	-28.582

Traceless
	x	y	z
x	-0.752	5.609	0.000
y	5.609	-0.816	0.000
z	0.000	0.000	1.568

Polar
3z²-r²	3.136
x²-y²	0.042
xy	5.609
xz	0.000
yz	0.000

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

	x	y	z
x	3.801	-0.338	0.000
y	-0.338	3.803	0.000
z	0.000	0.000	4.281

<r²> (average value of r²) Å²

<r²>	80.500
(<r²>)^1/2	8.972

	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: B2PLYP/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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