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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	-685.033606
Energy at 298.15K	-685.036355
HF Energy	-684.372420
Nuclear repulsion energy	196.239784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3873	3584	91.05
2	A'	1307	1209	72.43
3	A'	1070	990	82.64
4	A'	710	657	248.59
5	A'	561	520	40.87
6	A'	451	418	17.00
7	A"	1215	1124	306.64
8	A"	466	432	81.13
9	A"	94	87	75.28

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.357	0.115	0.000
O2	-0.204	-1.450	0.000
H3	-1.165	-1.408	0.000
O4	-0.204	0.690	1.203
O5	-0.204	0.690	-1.203

	Cl1	O2	H3	O4	O5
Cl1		1.6632	2.1533	1.4468	1.4468
O2	1.6632		0.9618	2.4558	2.4558
H3	2.1533	0.9618		2.6028	2.6028
O4	1.4468	2.4558	2.6028		2.4068
O5	1.4468	2.4558	2.6028	2.4068

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

using model chemistry: CISD/6-311G*

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	3874	3585	91.10
2	A	1306	1209	72.43
3	A	1215	1124	306.63
4	A	1069	989	82.60
5	A	710	657	248.59
6	A	561	519	40.85
7	A	466	431	80.87
8	A	451	418	16.98
9	A	92	85	75.56

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.154	0.000	-0.342
O2	1.464	-0.002	0.045
H3	1.527	-0.001	1.005
O4	-0.662	1.204	0.278
O5	-0.666	-1.203	0.278

	Cl1	O2	H3	O4	O5
Cl1		1.6633	2.1535	1.4468	1.4470
O2	1.6633		0.9617	2.4557	2.4560
H3	2.1535	0.9617		2.6024	2.6040
O4	1.4468	2.4557	2.6024		2.4072
O5	1.4470	2.4560	2.6040	2.4072

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	34.851		O2	Cl1	O3	25.258
O2	Cl1	O4	104.085		O3	Cl1	O4	90.411

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	34.851		O2	Cl1	O3	25.252
O2	Cl1	O4	104.079		O3	Cl1	O4	90.382

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

using model chemistry: CISD/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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