CCCBDB calculation results Page

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

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

	hartrees
Energy at 0K	-624.630939
Energy at 298.15K	-624.634366
HF Energy	-624.630939
Nuclear repulsion energy	187.818881

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 PBEPBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3596	3555	73.60
2	A'	1173	1159	163.50
3	A'	1047	1035	16.00
4	A'	685	678	138.07
5	A'	433	428	19.52
6	A'	386	382	145.65
7	A'	293	289	11.22
8	A"	3593	3552	36.74
9	A"	1014	1003	44.51
10	A"	680	673	360.10
11	A"	399	394	46.21
12	A"	108	107	24.91

Unscaled Zero Point Vibrational Energy (zpe) 6702.9 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 6626.5 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 PBEPBE/6-31+G**

A	B	C
0.27007	0.24154	0.15212

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.300	0.345	0.000
O2	-1.042	1.000	0.000
O3	0.300	-0.728	1.304
O4	0.300	-0.728	-1.304
H5	-0.638	-0.936	1.523
H6	-0.638	-0.936	-1.523

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.4942	1.6886	1.6886	2.1998	2.1998
O2	1.4942		2.5476	2.5476	2.4965	2.4965
O3	1.6886	2.5476		2.6087	0.9854	2.9859
O4	1.6886	2.5476	2.6087		2.9859	0.9854
H5	2.1998	2.4965	0.9854	2.9859		3.0454
H6	2.1998	2.4965	2.9859	0.9854	3.0454

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	107.789	S1	O4	H6	107.789
O2	S1	O3	106.183	O2	S1	O4	106.183
O3	S1	O4	101.148

Electronic energy levels

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

Number	Element	Mulliken
1	S	0.947
2	O	-0.606
3	O	-0.535
4	O	-0.535
5	H	0.365
6	H	0.365

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

	x	y	z	Total
	-1.014	-1.185	0.000	1.559
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.981	5.758	0.000
y	5.758	-31.240	0.000
z	0.000	0.000	-29.529

Traceless
	x	y	z
x	-0.596	5.758	0.000
y	5.758	-0.985	0.000
z	0.000	0.000	1.581

Polar
3z²-r²	3.163
x²-y²	0.259
xy	5.758
xz	0.000
yz	0.000

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

	x	y	z
x	4.915	-0.590	0.000
y	-0.590	5.201	0.000
z	0.000	0.000	5.747

<r²> (average value of r²) Å²

<r²>	83.484
(<r²>)^1/2	9.137

	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: PBEPBE/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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