CCCBDB calculation results Page

using model chemistry: HF/TZVP

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/TZVP

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

Geometric Data calculated at HF/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-623.305094
Energy at 298.15K	-623.309246
HF Energy	-623.305094
Nuclear repulsion energy	196.299836

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4056	3685	187.46
2	A'	1324	1203	215.32
3	A'	1198	1089	49.06
4	A'	911	828	188.77
5	A'	543	494	46.22
6	A'	484	439	149.73
7	A'	378	343	57.42
8	A"	4051	3681	66.37
9	A"	1190	1081	82.04
10	A"	903	821	392.45
11	A"	496	451	94.26
12	A"	200	182	40.87

Unscaled Zero Point Vibrational Energy (zpe) 7867.3 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 7148.2 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/TZVP

A	B	C
0.29282	0.26622	0.16886

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

Geometric Data calculated at HF/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.296	0.342	0.000
O2	-1.036	0.921	0.000
O3	0.296	-0.688	1.231
O4	0.296	-0.688	-1.231
H5	-0.595	-0.916	1.468
H6	-0.595	-0.916	-1.468

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.4531	1.6044	1.6044	2.1291	2.1291
O2	1.4531		2.4244	2.4244	2.3930	2.3930
O3	1.6044	2.4244		2.4613	0.9502	2.8514
O4	1.6044	2.4244	2.4613		2.8514	0.9502
H5	2.1291	2.3930	0.9502	2.8514		2.9366
H6	2.1291	2.3930	2.8514	0.9502	2.9366

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	110.260	S1	O4	H6	110.260
O2	S1	O3	104.814	O2	S1	O4	104.814
O3	S1	O4	100.174

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)

Number	Element	Mulliken
1	S	0.959
2	O	-0.632
3	O	-0.476
4	O	-0.476
5	H	0.313
6	H	0.313

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

	x	y	z	Total
	-0.496	-1.599	0.000	1.675
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.419	6.372	0.000
y	6.372	-30.599	0.000
z	0.000	0.000	-28.424

Traceless
	x	y	z
x	-1.908	6.372	0.000
y	6.372	-0.677	0.000
z	0.000	0.000	2.585

Polar
3z²-r²	5.170
x²-y²	-0.820
xy	6.372
xz	0.000
yz	0.000

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

	x	y	z
x	3.729	-0.329	0.000
y	-0.329	3.643	0.000
z	0.000	0.000	4.042

<r²> (average value of r²) Å²

<r²>	77.381
(<r²>)^1/2	8.797

	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/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

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