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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	-686.288645
Energy at 298.15K
HF Energy	-686.288645
Nuclear repulsion energy	191.686314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3628	3579	60.94
2	A'	1131	1116	62.12
3	A'	1013	999	47.65
4	A'	565	557	138.31
5	A'	499	492	72.21
6	A'	375	370	2.75
7	A"	1166	1150	229.89
8	A"	360	355	21.13
9	A"	43i	42i	62.94

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.354	0.136	0.000
O2	-0.202	-1.537	0.000
H3	-1.174	-1.444	0.000
O4	-0.202	0.715	1.215
O5	-0.202	0.715	-1.215

	Cl1	O2	H3	O4	O5
Cl1		1.7628	2.1977	1.4562	1.4562
O2	1.7628		0.9766	2.5588	2.5588
H3	2.1977	0.9766		2.6609	2.6609
O4	1.4562	2.5588	2.6609		2.4300
O5	1.4562	2.5588	2.6609	2.4300

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

using model chemistry: B97D3/Def2TZVPP

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	-686.288702
Energy at 298.15K
HF Energy	-686.288702
Nuclear repulsion energy	191.743424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3645	3595	69.75
2	A	1185	1169	195.12
3	A	1115	1100	96.82
4	A	1011	997	47.49
5	A	575	567	139.87
6	A	504	497	62.47
7	A	377	372	3.85
8	A	334	329	4.72
9	A	60	60	85.42

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.181	0.008	-0.337
O2	1.509	-0.328	0.061
H3	1.673	0.293	0.795
O4	-0.407	1.328	0.244
O5	-0.927	-1.054	0.311

	Cl1	O2	H3	O4	O5
Cl1		1.7682	2.1909	1.4602	1.4504
O2	1.7682		0.9753	2.5387	2.5539
H3	2.1909	0.9753		2.3873	2.9676
O4	1.4602	2.5387	2.3873		2.4387
O5	1.4504	2.5539	2.9676	2.4387

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	33.367		O2	Cl1	O3	25.668
O2	Cl1	O4	104.890		O3	Cl1	O4	91.166

Number	Element	Mulliken
1	Cl	0.768
2	O	-0.299
3	H	0.195
4	O	-0.332
5	O	-0.332

	x	y	z	Total
	-0.009	-0.699	0.000	0.699
CHELPG
AIM
ESP

	x	y	z
x	3.308	0.297	0.000
y	0.297	5.262	0.000
z	0.000	0.000	4.866

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

using model chemistry: B97D3/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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