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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	-686.004115
Energy at 298.15K
HF Energy	-686.004115
Nuclear repulsion energy	196.968234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3736	3736	95.39
2	A'	1209	1209	82.22
3	A'	1090	1090	42.21
4	A'	651	651	217.20
5	A'	553	553	27.56
6	A'	439	439	4.82
7	A"	1249	1249	264.11
8	A"	419	419	27.10
9	A"	95i	95i	68.29

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.352	0.119	0.000
O2	-0.200	-1.460	0.000
H3	-1.169	-1.388	0.000
O4	-0.200	0.690	1.194
O5	-0.200	0.690	-1.194

	Cl1	O2	H3	O4	O5
Cl1		1.6728	2.1414	1.4339	1.4339
O2	1.6728		0.9715	2.4593	2.4593
H3	2.1414	0.9715		2.5852	2.5852
O4	1.4339	2.4593	2.5852		2.3872
O5	1.4339	2.4593	2.5852	2.3872

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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

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	-686.004357
Energy at 298.15K
HF Energy	-686.004357
Nuclear repulsion energy	196.922609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3766	3766	114.25
2	A	1276	1276	227.39
3	A	1191	1191	113.34
4	A	1087	1087	47.50
5	A	663	663	197.94
6	A	561	561	34.45
7	A	438	438	2.17
8	A	382	382	6.15
9	A	77	77	95.92

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	34.381		O2	Cl1	O3	25.985
O2	Cl1	O4	104.410		O3	Cl1	O4	90.389

Number	Element	Mulliken
1	Cl	0.979
2	O	-0.437
3	H	0.280
4	O	-0.411
5	O	-0.411

	x	y	z	Total
	-0.071	-1.183	0.000	1.185
CHELPG
AIM
ESP

	x	y	z
x	3.727	0.210	0.000
y	0.210	5.216	0.000
z	0.000	0.000	5.047

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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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