CCCBDB calculation results Page

using model chemistry: HF/6-311G**

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 HF/6-311G**

Rotational Constants (cm^-1) from geometry optimized at HF/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-623.277143
Energy at 298.15K	-623.281321
HF Energy	-623.277143
Nuclear repulsion energy	197.349586

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 HF/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4064	3692	205.74
2	A'	1343	1220	238.35
3	A'	1208	1097	26.06
4	A'	905	823	196.81
5	A'	550	500	46.86
6	A'	497	452	166.81
7	A'	376	341	54.55
8	A"	4059	3688	62.86
9	A"	1186	1077	84.40
10	A"	895	813	400.68
11	A"	498	453	97.92
12	A"	210	190	39.76

Unscaled Zero Point Vibrational Energy (zpe) 7894.8 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 7172.4 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 HF/6-311G**

A	B	C
0.29538	0.26971	0.17019

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

Geometric Data calculated at HF/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.292	0.338	0.000
O2	-1.020	0.930	0.000
O3	0.292	-0.687	1.224
O4	0.292	-0.687	-1.224
H5	-0.593	-0.931	1.466
H6	-0.593	-0.931	-1.466

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.4392	1.5963	1.5963	2.1314	2.1314
O2	1.4392		2.4152	2.4152	2.4072	2.4072
O3	1.5963	2.4152		2.4475	0.9493	2.8423
O4	1.5963	2.4152	2.4475		2.8423	0.9493
H5	2.1314	2.4072	0.9493	2.8423		2.9326
H6	2.1314	2.4072	2.8423	0.9493	2.9326

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	111.146	S1	O4	H6	111.146
O2	S1	O3	105.312	O2	S1	O4	105.312
O3	S1	O4	100.101

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	S	1.235
2	O	-0.710
3	O	-0.566
4	O	-0.566
5	H	0.303
6	H	0.303

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

	x	y	z	Total
	-0.623	-1.667	0.000	1.780
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.193	6.488	0.000
y	6.488	-30.442	0.000
z	0.000	0.000	-28.372

Traceless
	x	y	z
x	-1.786	6.488	0.000
y	6.488	-0.660	0.000
z	0.000	0.000	2.446

Polar
3z²-r²	4.892
x²-y²	-0.751
xy	6.488
xz	0.000
yz	0.000

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

	x	y	z
x	3.440	-0.247	0.000
y	-0.247	3.374	0.000
z	0.000	0.000	3.744

<r²> (average value of r²) Å²

<r²>	76.784
(<r²>)^1/2	8.763

	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: HF/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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