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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	-685.419018
Energy at 298.15K
HF Energy	-684.475547
Nuclear repulsion energy	195.851764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3755	3534	93.29
2	A'	1250	1176	56.10
3	A'	1071	1008	62.76
4	A'	682	642	208.26
5	A'	552	520	25.35
6	A'	445	418	10.95
7	A"	1223	1151	248.32
8	A"	434	408	36.56
9	A"	112i	105i	62.00

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.358	0.116	0.000
O2	-0.205	-1.460	0.000
H3	-1.170	-1.353	0.000
O4	-0.205	0.691	1.204
O5	-0.205	0.691	-1.204

	Cl1	O2	H3	O4	O5
Cl1		1.6737	2.1203	1.4482	1.4482
O2	1.6737		0.9705	2.4645	2.4645
H3	2.1203	0.9705		2.5610	2.5610
O4	1.4482	2.4645	2.5610		2.4079
O5	1.4482	2.4645	2.5610	2.4079

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

using model chemistry: CCSD/cc-pVTZ

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	-685.419133
Energy at 298.15K
HF Energy	-684.475227
Nuclear repulsion energy	195.890331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3761	3540	101.59
2	A	1261	1187	103.21
3	A	1218	1146	197.60
4	A	1066	1003	63.90
5	A	689	648	203.14
6	A	556	524	28.78
7	A	449	422	12.40
8	A	401	377	17.69
9	A	142	134	79.26

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.159	0.020	-0.343
O2	1.396	-0.457	0.063
H3	1.563	0.041	0.878
O4	-0.235	1.347	0.245
O5	-1.019	-0.936	0.311

	Cl1	O2	H3	O4	O5
Cl1		1.6763	2.1113	1.4535	1.4427
O2	1.6763		0.9700	2.4389	2.4746
H3	2.1113	0.9700		2.3110	2.8185
O4	1.4535	2.4389	2.3110		2.4144
O5	1.4427	2.4746	2.8185	2.4144

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	34.755		O2	Cl1	O3	26.442
O2	Cl1	O4	104.034		O3	Cl1	O4	89.683

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	34.318		O2	Cl1	O3	26.643
O2	Cl1	O4	102.154		O3	Cl1	O4	78.445

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

using model chemistry: CCSD/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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