CCCBDB calculation results Page

using model chemistry: HSEh1PBE/cc-pVDZ

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 HSEh1PBE/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HSEh1PBE/cc-pVDZ

	hartrees
Energy at 0K	-624.684291
Energy at 298.15K	-624.688084
HF Energy	-624.684291
Nuclear repulsion energy	190.553811

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 HSEh1PBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3706	3565	107.94
2	A'	1235	1188	136.90
3	A'	1104	1062	21.42
4	A'	774	745	134.69
5	A'	465	447	18.45
6	A'	430	413	144.50
7	A'	320	308	15.33
8	A"	3703	3562	32.38
9	A"	1086	1045	51.95
10	A"	773	744	314.40
11	A"	433	416	63.17
12	A"	182	175	17.06

Unscaled Zero Point Vibrational Energy (zpe) 7105.1 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 6834.4 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 HSEh1PBE/cc-pVDZ

A	B	C
0.27684	0.24974	0.15826

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.303	0.349	0.000
O2	-1.053	0.956	0.000
O3	0.303	-0.716	1.277
O4	0.303	-0.716	-1.277
H5	-0.638	-0.889	1.470
H6	-0.638	-0.889	-1.470

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.4862	1.6631	1.6631	2.1400	2.1400
O2	1.4862		2.5036	2.5036	2.3954	2.3954
O3	1.6631	2.5036		2.5550	0.9764	2.9096
O4	1.6631	2.5036	2.5550		2.9096	0.9764
H5	2.1400	2.3954	0.9764	2.9096		2.9404
H6	2.1400	2.3954	2.9096	0.9764	2.9404

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	105.363	S1	O4	H6	105.363
O2	S1	O3	105.172	O2	S1	O4	105.172
O3	S1	O4	100.376

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	S	0.857
2	O	-0.498
3	O	-0.350
4	O	-0.350
5	H	0.171
6	H	0.171

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

	x	y	z	Total
	-0.754	-1.131	0.000	1.360
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.741	5.372	0.000
y	5.372	-30.122	0.000
z	0.000	0.000	-28.403

Traceless
	x	y	z
x	-0.478	5.372	0.000
y	5.372	-1.050	0.000
z	0.000	0.000	1.528

Polar
3z²-r²	3.057
x²-y²	0.381
xy	5.372
xz	0.000
yz	0.000

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

	x	y	z
x	3.666	-0.350	0.000
y	-0.350	3.678	0.000
z	0.000	0.000	4.288

<r²> (average value of r²) Å²

<r²>	80.485
(<r²>)^1/2	8.971

	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: HSEh1PBE/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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