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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	-685.406438
Energy at 298.15K
HF Energy	-684.477130
Nuclear repulsion energy	196.937327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3773	3523	96.93
2	A'	1262	1179	71.64
3	A'	1119	1044	59.21
4	A'	691	646	230.44
5	A'	568	531	27.93
6	A'	457	427	10.47
7	A"	1269	1185	285.35
8	A"	446	416	40.08
9	A"	92i	86i	62.34

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.357	0.116	0.000
O2	-0.204	-1.452	0.000
H3	-1.168	-1.353	0.000
O4	-0.204	0.687	1.197
O5	-0.204	0.687	-1.197

	Cl1	O2	H3	O4	O5
Cl1		1.6653	2.1175	1.4394	1.4394
O2	1.6653		0.9695	2.4505	2.4505
H3	2.1175	0.9695		2.5536	2.5536
O4	1.4394	2.4505	2.5536		2.3934
O5	1.4394	2.4505	2.5536	2.3934

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

using model chemistry: CCD/cc-pVTZ

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	-685.406497
Energy at 298.15K
HF Energy	-684.476922
Nuclear repulsion energy	196.967073

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3779	3529	103.17
2	A	1283	1198	213.23
3	A	1254	1171	139.16
4	A	1114	1040	61.60
5	A	697	651	227.07
6	A	572	534	30.91
7	A	461	430	12.75
8	A	419	391	23.56
9	A	123	115	75.57

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.158	0.016	-0.341
O2	1.408	-0.394	0.057
H3	1.538	0.036	0.915
O4	-0.294	1.328	0.247
O5	-0.971	-0.972	0.307

	Cl1	O2	H3	O4	O5
Cl1		1.6671	2.1110	1.4439	1.4347
O2	1.6671		0.9690	2.4287	2.4614
H3	2.1110	0.9690		2.3390	2.7723
O4	1.4439	2.4287	2.3390		2.3979
O5	1.4347	2.4614	2.7723	2.3979

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	34.745		O2	Cl1	O3	26.400
O2	Cl1	O4	104.005		O3	Cl1	O4	89.676

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	34.304		O2	Cl1	O3	26.544
O2	Cl1	O4	102.406		O3	Cl1	O4	79.891

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

using model chemistry: CCD/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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