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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	-686.263034
Energy at 298.15K	-686.265453
HF Energy	-686.263034
Nuclear repulsion energy	188.787983

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3655	3532	48.74
2	A'	1166	1127	59.21
3	A'	962	930	62.89
4	A'	566	547	182.51
5	A'	486	470	33.78
6	A'	363	351	5.38
7	A"	1094	1057	227.73
8	A"	362	350	56.85
9	A"	111	107	68.76

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.361	0.137	0.000
O2	-0.206	-1.553	0.000
H3	-1.180	-1.492	0.000
O4	-0.206	0.724	1.237
O5	-0.206	0.724	-1.237

	Cl1	O2	H3	O4	O5
Cl1		1.7818	2.2418	1.4823	1.4823
O2	1.7818		0.9759	2.5913	2.5913
H3	2.2418	0.9759		2.7186	2.7186
O4	1.4823	2.5913	2.7186		2.4742
O5	1.4823	2.5913	2.7186	2.4742

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

using model chemistry: B3LYP/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	-686.263045
Energy at 298.15K
HF Energy	-686.263045
Nuclear repulsion energy	188.790323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3654	3531	48.66
2	A	1166	1127	59.16
3	A	1095	1058	227.71
4	A	963	930	62.93
5	A	566	547	182.51
6	A	487	470	33.63
7	A	364	352	5.42
8	A	362	350	56.18
9	A	105	102	69.42

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.174	0.000	-0.344
O2	1.566	-0.001	0.040
H3	1.609	-0.001	1.015
O4	-0.697	1.237	0.282
O5	-0.699	-1.237	0.282

	Cl1	O2	H3	O4	O5
Cl1		1.7822	2.2419	1.4821	1.4822
O2	1.7822		0.9759	2.5912	2.5915
H3	2.2419	0.9759		2.7178	2.7183
O4	1.4821	2.5912	2.7178		2.4739
O5	1.4822	2.5915	2.7183	2.4739

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	33.588		O2	Cl1	O3	24.868
O2	Cl1	O4	104.731		O3	Cl1	O4	91.445

Number	Element	Mulliken
1	Cl	1.024
2	O	-0.598
3	H	0.411
4	O	-0.419
5	O	-0.419

	x	y	z	Total
	0.113	-0.860	0.000	0.867
CHELPG
AIM
ESP

	x	y	z
x	2.703	0.385	0.000
y	0.385	4.791	0.000
z	0.000	0.000	4.279

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

using model chemistry: B3LYP/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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