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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	-681.443959
Energy at 298.15K
HF Energy	-680.985176
Nuclear repulsion energy	193.234565

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3536	3290	47.84
2	A'	1250	1163	56.36
3	A'	1026	955	61.26
4	A'	689	641	199.15
5	A'	543	505	38.54
6	A'	438	408	26.90
7	A"	1213	1128	202.19
8	A"	453	421	88.85
9	A"	72i	67i	80.21

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.357	0.123	0.000
O2	-0.203	-1.472	0.000
H3	-1.199	-1.451	0.000
O4	-0.203	0.696	1.228
O5	-0.203	0.696	-1.228

	Cl1	O2	H3	O4	O5
Cl1		1.6897	2.2127	1.4661	1.4661
O2	1.6897		0.9961	2.4916	2.4916
H3	2.2127	0.9961		2.6668	2.6668
O4	1.4661	2.4916	2.6668		2.4559
O5	1.4661	2.4916	2.6668	2.4559

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	-681.443972
Energy at 298.15K
HF Energy	-680.985150
Nuclear repulsion energy	193.263514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3535	3289	49.81
2	A	1254	1167	58.56
3	A	1214	1129	198.17
4	A	1024	953	61.54
5	A	690	642	198.00
6	A	544	506	40.46
7	A	456	425	74.30
8	A	430	400	38.79
9	A	106	98	81.49

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.162	0.017	-0.341
O2	1.450	-0.316	0.041
H3	1.590	-0.084	0.999
O4	-0.371	1.341	0.260
O5	-0.932	-1.051	0.298

	Cl1	O2	H3	O4	O5
Cl1		1.6900	2.2081	1.4691	1.4632
O2	1.6900		0.9961	2.4725	2.5063
H3	2.2081	0.9961		2.5347	2.7905
O4	1.4691	2.4725	2.5347		2.4569
O5	1.4632	2.5063	2.7905	2.4569

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	34.807		O2	Cl1	O3	25.325
O2	Cl1	O4	104.056		O3	Cl1	O4	90.583

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	34.318		O2	Cl1	O3	25.443
O2	Cl1	O4	102.786		O3	Cl1	O4	84.612

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)