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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	-685.429331
Energy at 298.15K
HF Energy	-684.484575
Nuclear repulsion energy	197.909829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3758	3544	99.41
2	A'	1243	1172	72.43
3	A'	1094	1032	56.38
4	A'	683	645	218.31
5	A'	566	534	23.43
6	A'	456	430	9.23
7	A"	1251	1180	273.43
8	A"	439	414	31.13
9	A"	118i	112i	68.38

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.353	0.116	0.000
O2	-0.201	-1.444	0.000
H3	-1.169	-1.368	0.000
O4	-0.201	0.684	1.192
O5	-0.201	0.684	-1.192

	Cl1	O2	H3	O4	O5
Cl1		1.6549	2.1254	1.4317	1.4317
O2	1.6549		0.9702	2.4387	2.4387
H3	2.1254	0.9702		2.5629	2.5629
O4	1.4317	2.4387	2.5629		2.3831
O5	1.4317	2.4387	2.5629	2.3831

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

using model chemistry: CCSD/6-311+G(3df,2p)

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	-685.429617
Energy at 298.15K
HF Energy	-684.483733
Nuclear repulsion energy	197.846834

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3788	3573	118.75
2	A	1287	1214	209.28
3	A	1220	1150	127.27
4	A	1091	1029	63.21
5	A	694	654	200.11
6	A	576	543	29.39
7	A	455	429	5.08
8	A	399	376	7.22
9	A	95	89	99.68

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.164	0.032	-0.335
O2	1.328	-0.580	0.080
H3	1.713	0.102	0.650
O4	-0.115	1.348	0.241
O5	-1.078	-0.848	0.311

	Cl1	O2	H3	O4	O5
Cl1		1.6651	2.1207	1.4374	1.4236
O2	1.6651		0.9682	2.4131	2.4320
H3	2.1207	0.9682		2.2491	2.9676
O4	1.4374	2.4131	2.2491		2.3985
O5	1.4236	2.4320	2.9676	2.3985

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	34.697		O2	Cl1	O3	26.149
O2	Cl1	O4	104.154		O3	Cl1	O4	90.014

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	34.676		O2	Cl1	O3	26.279
O2	Cl1	O4	101.864		O3	Cl1	O4	75.710

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

using model chemistry: CCSD/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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