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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	-685.181511
Energy at 298.15K	-685.184226
HF Energy	-684.406880
Nuclear repulsion energy	192.751674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3775	3579	82.53
2	A'	1222	1158	57.60
3	A'	1047	993	82.96
4	A'	649	615	226.16
5	A'	533	505	38.40
6	A'	423	401	8.96
7	A"	1176	1115	312.48
8	A"	432	409	60.51
9	A"	138	130	52.84

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.367	0.120	0.000
O2	-0.211	-1.487	0.000
H3	-1.176	-1.375	0.000
O4	-0.211	0.702	1.220
O5	-0.211	0.702	-1.220

	Cl1	O2	H3	O4	O5
Cl1		1.7079	2.1486	1.4702	1.4702
O2	1.7079		0.9717	2.5059	2.5059
H3	2.1486	0.9717		2.5947	2.5947
O4	1.4702	2.5059	2.5947		2.4406
O5	1.4702	2.5059	2.5947	2.4406

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

using model chemistry: CCD/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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3776	3579	82.48
2	A	1222	1159	57.64
3	A	1177	1115	312.59
4	A	1048	993	82.99
5	A	649	615	226.23
6	A	533	505	38.42
7	A	432	410	60.65
8	A	423	401	9.01
9	A	137	130	52.71

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.159	-0.000	-0.352
O2	1.501	0.001	0.050
H3	1.493	0.001	1.022
O4	-0.676	1.220	0.285
O5	-0.674	-1.220	0.285

	Cl1	O2	H3	O4	O5
Cl1		1.7077	2.1481	1.4700	1.4701
O2	1.7077		0.9717	2.5058	2.5056
H3	2.1481	0.9717		2.5943	2.5943
O4	1.4700	2.5058	2.5943		2.4403
O5	1.4701	2.5056	2.5943	2.4403

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	34.729		O2	Cl1	O3	26.127
O2	Cl1	O4	103.834		O3	Cl1	O4	89.586

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	34.728		O2	Cl1	O3	26.136
O2	Cl1	O4	103.848		O3	Cl1	O4	89.590

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

using model chemistry: CCD/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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