CCCBDB calculation results Page

using model chemistry: B1B95/6-31+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 B1B95/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-624.991071
Energy at 298.15K	-624.994774
HF Energy	-624.991071
Nuclear repulsion energy	192.484197

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3765	3602	115.21
2	A'	1242	1188	206.05
3	A'	1098	1051	9.89
4	A'	783	749	162.31
5	A'	475	455	17.03
6	A'	422	404	160.52
7	A'	325	311	27.22
8	A"	3762	3598	47.58
9	A"	1058	1012	54.98
10	A"	778	745	389.12
11	A"	434	415	68.83
12	A"	127	122	26.23

Unscaled Zero Point Vibrational Energy (zpe) 7134.6 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 6824.9 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 B1B95/6-31+G**

A	B	C
0.28204	0.25563	0.16113

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.298	0.342	0.000
O2	-1.035	0.962	0.000
O3	0.298	-0.707	1.262
O4	0.298	-0.707	-1.262
H5	-0.621	-0.925	1.491
H6	-0.621	-0.925	-1.491

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.4701	1.6405	1.6405	2.1615	2.1615
O2	1.4701		2.4806	2.4806	2.4403	2.4403
O3	1.6405	2.4806		2.5232	0.9717	2.9104
O4	1.6405	2.4806	2.5232		2.9104	0.9717
H5	2.1615	2.4403	0.9717	2.9104		2.9827
H6	2.1615	2.4403	2.9104	0.9717	2.9827

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	108.971	S1	O4	H6	108.971
O2	S1	O3	105.646	O2	S1	O4	105.646
O3	S1	O4	100.535

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	S	1.089
2	O	-0.685
3	O	-0.583
4	O	-0.583
5	H	0.381
6	H	0.381

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

	x	y	z	Total
	-0.862	-1.377	0.000	1.624
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.914	5.909	0.000
y	5.909	-30.736	0.000
z	0.000	0.000	-28.795

Traceless
	x	y	z
x	-1.148	5.909	0.000
y	5.909	-0.881	0.000
z	0.000	0.000	2.029

Polar
3z²-r²	4.059
x²-y²	-0.178
xy	5.909
xz	0.000
yz	0.000

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

	x	y	z
x	4.523	-0.484	0.000
y	-0.484	4.621	0.000
z	0.000	0.000	5.034

<r²> (average value of r²) Å²

<r²>	79.902
(<r²>)^1/2	8.939

	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: B1B95/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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