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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	-685.271151
Energy at 298.15K
HF Energy	-684.371402
Nuclear repulsion energy	195.968060

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3757	3560	91.39
2	A'	1246	1181	55.96
3	A'	1062	1006	53.47
4	A'	679	643	187.71
5	A'	544	516	20.72
6	A'	437	414	10.23
7	A"	1226	1162	201.90
8	A"	424	401	30.30
9	A"	151i	143i	67.54

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.358	0.118	0.000
O2	-0.205	-1.459	0.000
H3	-1.171	-1.357	0.000
O4	-0.205	0.689	1.204
O5	-0.205	0.689	-1.204

	Cl1	O2	H3	O4	O5
Cl1		1.6739	2.1243	1.4466	1.4466
O2	1.6739		0.9714	2.4621	2.4621
H3	2.1243	0.9714		2.5629	2.5629
O4	1.4466	2.4621	2.5629		2.4076
O5	1.4466	2.4621	2.5629	2.4076

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

using model chemistry: QCISD/6-31G(2df,p)

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	-685.271449
Energy at 298.15K
HF Energy	-684.370989
Nuclear repulsion energy	195.999353

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3768	3570	102.84
2	A	1268	1201	109.68
3	A	1211	1147	147.03
4	A	1055	1000	53.70
5	A	688	652	179.52
6	A	552	523	25.19
7	A	442	419	11.42
8	A	386	366	8.55
9	A	172	163	87.76

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.162	0.026	-0.342
O2	1.368	-0.527	0.068
H3	1.608	0.048	0.812
O4	-0.164	1.355	0.243
O5	-1.061	-0.888	0.315

	Cl1	O2	H3	O4	O5
Cl1		1.6779	2.1126	1.4523	1.4407
O2	1.6779		0.9705	2.4336	2.4687
H3	2.1126	0.9705		2.2738	2.8721
O4	1.4523	2.4336	2.2738		2.4174
O5	1.4407	2.4687	2.8721	2.4174

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	34.766		O2	Cl1	O3	26.385
O2	Cl1	O4	103.950		O3	Cl1	O4	89.657

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	34.416		O2	Cl1	O3	26.647
O2	Cl1	O4	101.810		O3	Cl1	O4	76.791

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

using model chemistry: QCISD/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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