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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

	hartrees
Energy at 0K	-685.988722
Energy at 298.15K
HF Energy	-685.687363
Nuclear repulsion energy	187.536918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3686	3686	72.51
2	A'	1103	1103	56.82
3	A'	984	984	52.01
4	A'	548	548	179.00
5	A'	478	478	53.23
6	A'	347	347	4.03
7	A"	1106	1106	237.55
8	A"	353	353	45.73
9	A"	129	129	57.06

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.367	0.137	0.000
O2	-0.211	-1.566	0.000
H3	-1.181	-1.459	0.000
O4	-0.211	0.729	1.243
O5	-0.211	0.729	-1.243

	Cl1	O2	H3	O4	O5
Cl1		1.7979	2.2230	1.4930	1.4930
O2	1.7979		0.9758	2.6100	2.6100
H3	2.2230	0.9758		2.6972	2.6972
O4	1.4930	2.6100	2.6972		2.4858
O5	1.4930	2.6100	2.6972	2.4858

All results from a given calculation for HClO₃ (Chloric Acid)

using model chemistry: B2PLYP=FULLultrafine/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3686	3686	72.46
2	A	1107	1107	237.38
3	A	1102	1102	57.16
4	A	984	984	51.60
5	A	547	547	178.14
6	A	478	478	53.76
7	A	352	352	45.54
8	A	347	347	4.06
9	A	128	128	57.33

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.175	0.000	-0.350
O2	1.580	-0.001	0.045
H3	1.577	-0.000	1.021
O4	-0.702	1.243	0.286
O5	-0.704	-1.242	0.286

	Cl1	O2	H3	O4	O5
Cl1		1.7988	2.2241	1.4928	1.4928
O2	1.7988		0.9758	2.6106	2.6108
H3	2.2241	0.9758		2.6980	2.6988
O4	1.4928	2.6106	2.6980		2.4856
O5	1.4928	2.6108	2.6988	2.4856

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	33.618		O2	Cl1	O3	25.379
O2	Cl1	O4	104.567		O3	Cl1	O4	90.897

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	33.598		O2	Cl1	O3	25.362
O2	Cl1	O4	104.569		O3	Cl1	O4	90.896

Number	Element	Mulliken
1	Cl	0.859
2	O	-0.437
3	H	0.276
4	O	-0.349
5	O	-0.349

	x	y	z	Total
	0.602	0.000	-0.361	0.702
CHELPG
AIM
ESP

All results from a given calculation for HClO3 (Chloric Acid)

using model chemistry: B2PLYP=FULLultrafine/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for HClO₃ (Chloric Acid)