CCCBDB calculation results Page

using model chemistry: M06-2X/cc-pVTZ

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 M06-2X/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at M06-2X/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at M06-2X/cc-pVTZ

	hartrees
Energy at 0K	-625.051664
Energy at 298.15K	-625.055605
HF Energy	-625.051664
Nuclear repulsion energy	194.625928

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 M06-2X/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3776	3607	141.14
2	A'	1288	1230	187.41
3	A'	1136	1085	7.45
4	A'	835	798	153.62
5	A'	507	484	23.29
6	A'	441	421	124.49
7	A'	350	334	34.38
8	A"	3773	3603	51.41
9	A"	1105	1055	64.73
10	A"	823	786	347.87
11	A"	463	442	63.69
12	A"	176	168	24.01

Unscaled Zero Point Vibrational Energy (zpe) 7336.0 cm^-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 7006.7 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 M06-2X/cc-pVTZ

A	B	C
0.28813	0.26183	0.16572

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

Geometric Data calculated at M06-2X/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.298	0.342	0.000
O2	-1.035	0.936	0.000
O3	0.298	-0.698	1.243
O4	0.298	-0.698	-1.243
H5	-0.624	-0.902	1.467
H6	-0.624	-0.902	-1.467

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.4594	1.6207	1.6207	2.1329	2.1329
O2	1.4594		2.4480	2.4480	2.3876	2.3876
O3	1.6207	2.4480		2.4869	0.9703	2.8704
O4	1.6207	2.4480	2.4869		2.8704	0.9703
H5	2.1329	2.3876	0.9703	2.8704		2.9344
H6	2.1329	2.3876	2.8704	0.9703	2.9344

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	108.176	S1	O4	H6	108.176
O2	S1	O3	105.145	O2	S1	O4	105.145
O3	S1	O4	100.208

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	S	0.765
2	O	-0.505
3	O	-0.379
4	O	-0.379
5	H	0.249
6	H	0.249

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

	x	y	z	Total
	-0.655	-1.445	0.000	1.587
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.336	5.484	0.000
y	5.484	-30.304	0.000
z	0.000	0.000	-28.137

Traceless
	x	y	z
x	-1.116	5.484	0.000
y	5.484	-1.067	0.000
z	0.000	0.000	2.183

Polar
3z²-r²	4.365
x²-y²	-0.032
xy	5.484
xz	0.000
yz	0.000

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

	x	y	z
x	4.207	-0.268	0.000
y	-0.268	4.166	0.000
z	0.000	0.000	4.635

<r²> (average value of r²) Å²

<r²>	78.013
(<r²>)^1/2	8.832

	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: M06-2X/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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