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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	-686.137553
Energy at 298.15K	-686.140306
HF Energy	-686.137553
Nuclear repulsion energy	193.864546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3748	3748	108.61
2	A'	1201	1201	57.11
3	A'	1023	1023	71.54
4	A'	658	658	224.87
5	A'	528	528	36.01
6	A'	422	422	12.49
7	A"	1161	1161	266.44
8	A"	441	441	69.57
9	A"	160	160	55.37

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.363	0.121	0.000
O2	-0.208	-1.476	0.000
H3	-1.177	-1.379	0.000
O4	-0.208	0.695	1.217
O5	-0.208	0.695	-1.217

	Cl1	O2	H3	O4	O5
Cl1		1.6960	2.1498	1.4614	1.4614
O2	1.6960		0.9733	2.4884	2.4884
H3	2.1498	0.9733		2.5922	2.5922
O4	1.4614	2.4884	2.5922		2.4332
O5	1.4614	2.4884	2.5922	2.4332

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

using model chemistry: M06-2X/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	-686.137625
Energy at 298.15K
HF Energy	-686.137625
Nuclear repulsion energy	193.817266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3751	3751	108.12
2	A	1197	1197	59.38
3	A	1166	1166	265.57
4	A	1023	1023	69.91
5	A	659	659	221.31
6	A	527	527	36.23
7	A	435	435	67.28
8	A	420	420	14.50
9	A	140	140	57.30

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.160	-0.000	-0.348
O2	1.491	0.000	0.046
H3	1.501	0.000	1.019
O4	-0.669	1.216	0.283
O5	-0.669	-1.216	0.283

	Cl1	O2	H3	O4	O5
Cl1		1.6973	2.1514	1.4613	1.4613
O2	1.6973		0.9734	2.4902	2.4902
H3	2.1514	0.9734		2.5946	2.5946
O4	1.4613	2.4902	2.5946		2.4323
O5	1.4613	2.4902	2.5946	2.4323

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	34.780		O2	Cl1	O3	26.061
O2	Cl1	O4	103.768		O3	Cl1	O4	89.654

Number	Element	Mulliken
1	Cl	1.075
2	O	-0.456
3	H	0.300
4	O	-0.459
5	O	-0.459

	x	y	z	Total
	0.307	-1.267	0.000	1.304
CHELPG
AIM
ESP

	x	y	z
x	2.668	0.299	0.000
y	0.299	4.254	0.000
z	0.000	0.000	4.036

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

using model chemistry: M06-2X/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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