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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	-681.152628
Energy at 298.15K
HF Energy	-680.778005
Nuclear repulsion energy	172.587091

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3493	3254	53.01
2	A'	1283	1195	51.43
3	A'	621	578	34.04
4	A'	513	478	16.06
5	A'	305	284	29.08
6	A'	266	248	26.34
7	A"	685	638	1.96
8	A"	325	303	84.95
9	A"	205i	191i	91.55

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.413	0.093	0.000
O2	-0.241	-1.586	0.000
H3	-1.232	-1.448	0.000
O4	-0.241	0.784	1.406
O5	-0.241	0.784	-1.406

	Cl1	O2	H3	O4	O5
Cl1		1.8015	2.2535	1.6977	1.6977
O2	1.8015		1.0002	2.7556	2.7556
H3	2.2535	1.0002		2.8179	2.8179
O4	1.6977	2.7556	2.8179		2.8123
O5	1.6977	2.7556	2.8179	2.8123

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

using model chemistry: CID/3-21G

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-681.154587
Energy at 298.15K
HF Energy	-680.780929
Nuclear repulsion energy	172.582683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3415	3181	68.43
2	A	1332	1241	63.66
3	A	683	636	5.24
4	A	633	590	23.16
5	A	502	468	49.62
6	A	482	449	144.56
7	A	311	289	20.75
8	A	264	246	8.95
9	A	215	201	15.50

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.161	0.052	-0.416
O2	1.013	-1.199	0.145
H3	1.547	-0.599	0.751
O4	0.764	1.355	0.258
O5	-1.628	-0.192	0.388

	Cl1	O2	H3	O4	O5
Cl1		1.8046	2.1683	1.7344	1.6904
O2	1.8046		1.0059	2.5682	2.8367
H3	2.1683	1.0059		2.1617	3.2211
O4	1.7344	2.5682	2.1617		2.8515
O5	1.6904	2.8367	3.2211	2.8515

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	36.737		O2	Cl1	O3	25.582
O2	Cl1	O4	103.865		O3	Cl1	O4	89.853

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	34.418		O2	Cl1	O3	27.427
O2	Cl1	O4	93.032		O3	Cl1	O4	66.188

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

using model chemistry: CID/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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