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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	-684.533074
Energy at 298.15K
HF Energy	-684.096114
Nuclear repulsion energy	168.973952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3498	3356	49.08
2	A'	1196	1148	80.61
3	A'	583	560	0.18
4	A'	486	467	96.23
5	A'	304	291	36.77
6	A'	249	239	12.05
7	A"	667	640	12.55
8	A"	286	274	91.76
9	A"	114i	110i	82.37

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.422	0.109	0.000
O2	-0.247	-1.648	0.000
H3	-1.235	-1.524	0.000
O4	-0.247	0.804	1.420
O5	-0.247	0.804	-1.420

	Cl1	O2	H3	O4	O5
Cl1		1.8802	2.3259	1.7170	1.7170
O2	1.8802		0.9953	2.8340	2.8340
H3	2.3259	0.9953		2.9002	2.9002
O4	1.7170	2.8340	2.9002		2.8399
O5	1.7170	2.8340	2.9002	2.8399

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

using model chemistry: CCD/6-31G

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	-684.533348
Energy at 298.15K
HF Energy	-684.096627
Nuclear repulsion energy	169.030216

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3482	3341	54.83
2	A	1207	1158	86.18
3	A	671	644	10.59
4	A	580	557	0.26
5	A	494	474	99.87
6	A	318	305	115.12
7	A	296	284	50.16
8	A	245	235	11.23
9	A	151	145	49.23

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.156	0.049	-0.412
O2	1.303	-1.016	0.114
H3	1.645	-0.510	0.901
O4	0.354	1.559	0.277
O5	-1.531	-0.583	0.372

	Cl1	O2	H3	O4	O5
Cl1		1.8813	2.2983	1.7368	1.7041
O2	1.8813		0.9966	2.7488	2.8790
H3	2.2983	0.9966		2.5170	3.2214
O4	1.7368	2.7488	2.5170		2.8550
O5	1.7041	2.8790	3.2214	2.8550

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	36.027		O2	Cl1	O3	24.571
O2	Cl1	O4	103.878		O3	Cl1	O4	90.384

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	34.531		O2	Cl1	O3	25.143
O2	Cl1	O4	98.802		O3	Cl1	O4	75.763

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

using model chemistry: CCD/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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