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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	-684.070525
Energy at 298.15K
HF Energy	-684.070525
Nuclear repulsion energy	189.915725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3602	3558	78.66
2	A'	1070	1056	76.10
3	A'	983	970	33.74
4	A'	580	573	194.17
5	A'	481	475	28.67
6	A'	356	351	9.20
7	A"	1127	1113	224.71
8	A"	355	351	45.82
9	A"	14i	14i	61.51

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.361	0.132	0.000
O2	-0.206	-1.537	0.000
H3	-1.185	-1.430	0.000
O4	-0.206	0.717	1.232
O5	-0.206	0.717	-1.232

	Cl1	O2	H3	O4	O5
Cl1		1.7635	2.1981	1.4774	1.4774
O2	1.7635		0.9843	2.5693	2.5693
H3	2.1981	0.9843		2.6622	2.6622
O4	1.4774	2.5693	2.6622		2.4644
O5	1.4774	2.5693	2.6622	2.4644

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

using model chemistry: LSDA/6-311G**

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	-684.070541
Energy at 298.15K	-684.072794
HF Energy	-684.070541
Nuclear repulsion energy	189.931910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3602	3558	78.72
2	A	1129	1115	223.69
3	A	1071	1057	77.08
4	A	984	972	34.01
5	A	581	574	193.95
6	A	481	475	28.80
7	A	361	357	25.87
8	A	350	346	28.36
9	A	24	23	62.12

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.170	0.003	-0.345
O2	-1.548	-0.091	0.043
O3	0.610	1.271	0.273
O4	0.769	-1.188	0.289
H5	-1.549	0.017	1.021

	Cl1	O2	O3	O4	H5
Cl1		1.7640	1.4781	1.4762	2.1966
O2	1.7640		2.5622	2.5755	0.9844
O3	1.4781	2.5622		2.4647	2.6070
O4	1.4762	2.5755	2.4647		2.7138
H5	2.1966	0.9844	2.6070	2.7138

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	33.819		O2	Cl1	O3	25.922
O2	Cl1	O4	104.547		O3	Cl1	O4	90.641

Number	Element	Mulliken
1	Cl	0.923
2	O	-0.445
3	H	0.285
4	O	-0.382
5	O	-0.382

	x	y	z	Total
	0.058	-0.774	0.000	0.776
CHELPG
AIM
ESP

	x	y	z
x	2.827	0.352	0.000
y	0.352	4.659	0.000
z	0.000	0.000	4.379

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

using model chemistry: LSDA/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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