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

	hartrees
Energy at 0K	-685.222851
Energy at 298.15K
HF Energy	-684.356876
Nuclear repulsion energy	185.871869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3657	3551
2	A'	1145	1112
3	A'	931	904
4	A'	529	514
5	A'	460	447
6	A'	347	337
7	A"	1049	1019
8	A"	332	323
9	A"	114i	111i

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.370	0.133	0.000
O2	-0.213	-1.571	0.000
H3	-1.184	-1.438	0.000
O4	-0.213	0.734	1.260
O5	-0.213	0.734	-1.260

	Cl1	O2	H3	O4	O5
Cl1		1.8013	2.2101	1.5125	1.5125
O2	1.8013		0.9804	2.6267	2.6267
H3	2.2101	0.9804		2.6923	2.6923
O4	1.5125	2.6267	2.6923		2.5206
O5	1.5125	2.6267	2.6923	2.5206

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

using model chemistry: CCSD(T)=FULL/aug-cc-pVDZ

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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	hartrees
Energy at 0K	-685.223135
Energy at 298.15K
HF Energy	-684.356789
Nuclear repulsion energy	185.962389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3657	3552
2	A	1157	1124
3	A	1051	1021
4	A	927	900
5	A	536	521
6	A	465	451
7	A	353	342
8	A	308	299
9	A	125	121

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.178	0.013	-0.354
O2	1.524	-0.408	0.069
H3	1.656	0.176	0.845
O4	-0.334	1.396	0.254
O5	-1.018	-1.038	0.323

	Cl1	O2	H3	O4	O5
Cl1		1.8042	2.1974	1.5183	1.5064
O2	1.8042		0.9803	2.5963	2.6312
H3	2.1974	0.9803		2.4076	2.9822
O4	1.5183	2.5963	2.4076		2.5292
O5	1.5064	2.6312	2.9822	2.5292

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	33.877		O2	Cl1	O3	25.808
O2	Cl1	O4	104.530		O3	Cl1	O4	90.652

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	33.588		O2	Cl1	O3	26.064
O2	Cl1	O4	102.443		O3	Cl1	O4	78.440

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

using model chemistry: CCSD(T)=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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