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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	-686.256426
Energy at 298.15K	-686.258594
HF Energy	-686.256426
Nuclear repulsion energy	182.337896

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3507	3498	27.85
2	A'	1060	1057	59.43
3	A'	872	870	47.81
4	A'	500	499	126.13
5	A'	436	434	28.99
6	A'	308	308	5.22
7	A"	992	990	176.45
8	A"	298	297	48.76
9	A"	124	124	59.64

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.361	0.152	0.000
O2	-0.206	-1.645	0.000
H3	-1.191	-1.576	0.000
O4	-0.206	0.759	1.271
O5	-0.206	0.759	-1.271

	Cl1	O2	H3	O4	O5
Cl1		1.8849	2.3225	1.5186	1.5186
O2	1.8849		0.9870	2.7200	2.7200
H3	2.3225	0.9870		2.8352	2.8352
O4	1.5186	2.7200	2.8352		2.5423
O5	1.5186	2.7200	2.8352	2.5423

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

using model chemistry: BLYP/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	-686.256418
Energy at 298.15K
HF Energy	-686.256418
Nuclear repulsion energy	182.377681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3507	3498	27.93
2	A	1061	1058	59.24
3	A	993	991	176.62
4	A	873	871	47.76
5	A	500	499	126.55
6	A	436	434	28.87
7	A	309	308	5.25
8	A	297	296	47.40
9	A	118	118	61.15

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.188	0.000	-0.344
O2	1.657	-0.003	0.037
H3	1.689	0.000	1.023
O4	-0.731	1.272	0.282
O5	-0.737	-1.270	0.283

	Cl1	O2	H3	O4	O5
Cl1		1.8843	2.3226	1.5183	1.5183
O2	1.8843		0.9870	2.7187	2.7195
H3	2.3226	0.9870		2.8333	2.8367
O4	1.5183	2.7187	2.8333		2.5418
O5	1.5183	2.7195	2.8367	2.5418

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	32.529		O2	Cl1	O3	24.413
O2	Cl1	O4	105.600		O3	Cl1	O4	92.749

Number	Element	Mulliken
1	Cl	0.934
2	O	-0.576
3	H	0.387
4	O	-0.373
5	O	-0.373

	x	y	z	Total
	0.062	-0.484	0.000	0.488
CHELPG
AIM
ESP

	x	y	z
x	2.825	0.446	0.000
y	0.446	5.432	0.000
z	0.000	0.000	4.697

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

using model chemistry: BLYP/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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