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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	-685.861489
Energy at 298.15K
HF Energy	-685.593020
Nuclear repulsion energy	188.165370

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3690	3690	82.76
2	A'	1128	1128	54.42
3	A'	996	996	54.24
4	A'	551	551	184.69
5	A'	474	474	56.14
6	A'	351	351	2.56
7	A"	1129	1129	240.89
8	A"	343	343	41.52
9	A"	49	49	69.91

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.360	0.138	0.000
O2	-0.206	-1.557	0.000
H3	-1.182	-1.481	0.000
O4	-0.206	0.725	1.244
O5	-0.206	0.725	-1.244

	Cl1	O2	H3	O4	O5
Cl1		1.7868	2.2357	1.4876	1.4876
O2	1.7868		0.9792	2.5993	2.5993
H3	2.2357	0.9792		2.7144	2.7144
O4	1.4876	2.5993	2.7144		2.4886
O5	1.4876	2.5993	2.7144	2.4886

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

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

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	3690	3690	82.82
2	A	1129	1129	132.48
3	A	1128	1128	162.79
4	A	996	996	54.51
5	A	551	551	185.69
6	A	474	474	55.47
7	A	352	352	2.54
8	A	343	343	41.61
9	A	47	47	69.79

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.175	0.000	-0.343
O2	1.570	-0.000	0.040
H3	1.597	0.000	1.019
O4	-0.699	1.245	0.281
O5	-0.699	-1.244	0.281

	Cl1	O2	H3	O4	O5
Cl1		1.7860	2.2347	1.4878	1.4878
O2	1.7860		0.9792	2.5986	2.5987
H3	2.2347	0.9792		2.7131	2.7136
O4	1.4878	2.5986	2.7131		2.4888
O5	1.4878	2.5987	2.7136	2.4888

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	33.611		O2	Cl1	O3	25.151
O2	Cl1	O4	104.716		O3	Cl1	O4	91.348

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	33.624		O2	Cl1	O3	25.165
O2	Cl1	O4	104.711		O3	Cl1	O4	91.323

Number	Element	Mulliken
1	Cl	1.082
2	O	-0.513
3	H	0.361
4	O	-0.465
5	O	-0.465

	x	y	z	Total
	0.687	0.001	-0.298	0.749
CHELPG
AIM
ESP

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

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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