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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	-686.354922
Energy at 298.15K
HF Energy	-686.354922
Nuclear repulsion energy	191.638770

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3664	3548	70.13
2	A'	1161	1124	57.29
3	A'	1018	986	51.47
4	A'	590	571	183.52
5	A'	508	492	30.29
6	A'	387	374	3.16
7	A"	1163	1126	224.66
8	A"	368	356	26.58
9	A"	102i	99i	62.75

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.347	0.108	0.000
O2	-0.197	-1.466	0.000
H3	-1.171	-1.412	0.000
O4	-0.197	0.707	1.212
O5	-0.197	0.707	-1.212

	Cl1	O2	H3	O4	O5
Cl1		1.6654	2.1480	1.4576	1.4576
O2	1.6654		0.9759	2.4885	2.4885
H3	2.1480	0.9759		2.6281	2.6281
O4	1.4576	2.4885	2.6281		2.4242
O5	1.4576	2.4885	2.6281	2.4242

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

using model chemistry: TPSSh/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	-686.354973
Energy at 298.15K
HF Energy	-686.354973
Nuclear repulsion energy	191.699959

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3666	3550	75.18
2	A	1183	1146	143.36
3	A	1146	1110	136.09
4	A	1014	982	53.27
5	A	598	579	179.75
6	A	510	494	31.04
7	A	390	378	4.04
8	A	345	334	13.89
9	A	102	99	76.42

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.170	0.009	-0.343
O2	1.493	-0.333	0.058
H3	1.605	0.159	0.894
O4	-0.388	1.338	0.248
O5	-0.945	-1.044	0.310

	Cl1	O2	H3	O4	O5
Cl1		1.7445	2.1686	1.4703	1.4615
O2	1.7445		0.9759	2.5225	2.5520
H3	2.1686	0.9759		2.4038	2.8792
O4	1.4703	2.5225	2.4038		2.4471
O5	1.4615	2.5520	2.8792	2.4471

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	34.369		O2	Cl1	O3	25.916
O2	Cl1	O4	105.466		O3	Cl1	O4	91.542

Number	Element	Mulliken
1	Cl	0.867
2	O	-0.332
3	H	0.219
4	O	-0.377
5	O	-0.377

	x	y	z	Total
	0.058	-0.935	0.000	0.937
CHELPG
AIM
ESP

	x	y	z
x	3.134	0.300	0.000
y	0.300	4.974	0.000
z	0.000	0.000	4.610

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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