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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	-685.448102
Energy at 298.15K
HF Energy	-684.500665
Nuclear repulsion energy	197.219570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3750	3750	91.87
2	A'	1244	1244	57.58
3	A'	1076	1076	64.06
4	A'	688	688	215.29
5	A'	564	564	24.84
6	A'	457	457	10.67
7	A"	1236	1236	252.94
8	A"	443	443	33.49
9	A"	97i	97i	63.73

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.356	0.116	0.000
O2	-0.204	-1.448	0.000
H3	-1.169	-1.352	0.000
O4	-0.204	0.686	1.196
O5	-0.204	0.686	-1.196

	Cl1	O2	H3	O4	O5
Cl1		1.6609	2.1166	1.4379	1.4379
O2	1.6609		0.9701	2.4460	2.4460
H3	2.1166	0.9701		2.5524	2.5524
O4	1.4379	2.4460	2.5524		2.3911
O5	1.4379	2.4460	2.5524	2.3911

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

using model chemistry: QCISD/Def2TZVPP

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	-685.448192
Energy at 298.15K
HF Energy	-684.500262
Nuclear repulsion energy	197.226675

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3761	3761	102.12
2	A	1264	1264	149.96
3	A	1219	1219	156.87
4	A	1071	1071	64.34
5	A	694	694	209.69
6	A	568	568	27.93
7	A	459	459	10.74
8	A	408	408	13.59
9	A	109	109	84.28

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.159	0.021	-0.341
O2	1.380	-0.468	0.063
H3	1.577	0.053	0.857
O4	-0.222	1.339	0.243
O5	-1.018	-0.923	0.311

	Cl1	O2	H3	O4	O5
Cl1		1.6647	2.1088	1.4431	1.4326
O2	1.6647		0.9692	2.4214	2.4536
H3	2.1088	0.9692		2.2947	2.8250
O4	1.4431	2.4214	2.2947		2.3986
O5	1.4326	2.4536	2.8250	2.3986

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	34.777		O2	Cl1	O3	26.403
O2	Cl1	O4	104.014		O3	Cl1	O4	89.687

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	34.416		O2	Cl1	O3	26.581
O2	Cl1	O4	102.132		O3	Cl1	O4	78.012

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

using model chemistry: QCISD/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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