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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

	hartrees
Energy at 0K	-682.566904
Energy at 298.15K
HF Energy	-682.566904
Nuclear repulsion energy	166.409382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3255	3200	11.63
2	A'	955	939	64.29
3	A'	712	700	9.95
4	A'	428	420	43.24
5	A'	335	329	14.36
6	A'	237	233	17.07
7	A"	802	788	37.87
8	A"	247	243	48.60
9	A"	104i	102i	55.87

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.400	0.146	0.000
O2	-0.231	-1.774	0.000
H3	-1.241	-1.645	0.000
O4	-0.231	0.835	1.406
O5	-0.231	0.835	-1.406

	Cl1	O2	H3	O4	O5
Cl1		2.0218	2.4297	1.6882	1.6882
O2	2.0218		1.0181	2.9639	2.9639
H3	2.4297	1.0181		3.0246	3.0246
O4	1.6882	2.9639	3.0246		2.8129
O5	1.6882	2.9639	3.0246	2.8129

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

using model chemistry: B97D3/3-21G

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	-682.566885
Energy at 298.15K
HF Energy	-682.566885
Nuclear repulsion energy	166.712301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3255	3199	11.65
2	A	957	941	64.55
3	A	802	788	37.89
4	A	712	700	9.88
5	A	429	422	43.73
6	A	335	329	14.16
7	A	249	244	50.40
8	A	235	231	16.80
9	A	95i	94i	54.05

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.183	0.000	-0.384
O2	-1.788	-0.017	0.063
O3	0.795	1.414	0.307
O4	0.824	-1.399	0.310
H5	-1.756	0.006	1.081

	Cl1	O2	O3	O4	H5
Cl1		2.0212	1.6882	1.6881	2.4300
O2	2.0212		2.9625	2.9652	1.0181
O3	1.6882	2.9625		2.8128	3.0145
O4	1.6881	2.9652	2.8128		3.0369
H5	2.4300	1.0181	3.0145	3.0369

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	33.253		O2	Cl1	O3	24.295
O2	Cl1	O4	105.699		O3	Cl1	O4	92.759

Number	Element	Mulliken
1	Cl	0.932
2	O	-0.465
3	H	0.340
4	O	-0.404
5	O	-0.404

	x	y	z	Total
	0.062	-0.625	0.000	0.628
CHELPG
AIM
ESP

	x	y	z
x	2.306	0.477	0.000
y	0.477	5.573	0.000
z	0.000	0.000	4.967

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

using model chemistry: B97D3/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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