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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

	hartrees
Energy at 0K	-685.952998
Energy at 298.15K
HF Energy	-685.652095
Nuclear repulsion energy	188.831076

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3667	3667	47.74
2	A'	1151	1151	60.62
3	A'	994	994	52.96
4	A'	552	552	177.68
5	A'	480	480	55.43
6	A'	351	351	3.01
7	A"	1126	1126	228.36
8	A"	358	358	56.55
9	A"	98	98	67.69

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.360	0.141	0.000
O2	-0.206	-1.558	0.000
H3	-1.178	-1.496	0.000
O4	-0.206	0.723	1.235
O5	-0.206	0.723	-1.235

	Cl1	O2	H3	O4	O5
Cl1		1.7906	2.2460	1.4784	1.4784
O2	1.7906		0.9745	2.5944	2.5944
H3	2.2460	0.9745		2.7194	2.7194
O4	1.4784	2.5944	2.7194		2.4704
O5	1.4784	2.5944	2.7194	2.4704

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

using model chemistry: B2PLYP=FULLultrafine/6-311G*

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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3667	3667	47.76
2	A	1151	1151	60.64
3	A	1126	1126	228.36
4	A	994	994	52.93
5	A	552	552	177.77
6	A	480	480	55.39
7	A	358	358	56.41
8	A	351	351	3.02
9	A	97	97	67.85

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.178	-0.000	-0.343
O2	1.571	-0.001	0.038
H3	1.613	0.000	1.011
O4	-0.696	1.235	0.282
O5	-0.698	-1.235	0.282

	Cl1	O2	H3	O4	O5
Cl1		1.7905	2.2460	1.4784	1.4783
O2	1.7905		0.9745	2.5943	2.5943
H3	2.2460	0.9745		2.7188	2.7199
O4	1.4784	2.5943	2.7188		2.4703
O5	1.4783	2.5943	2.7199	2.4703

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	33.458		O2	Cl1	O3	24.808
O2	Cl1	O4	104.648		O3	Cl1	O4	91.424

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	33.456		O2	Cl1	O3	24.807
O2	Cl1	O4	104.642		O3	Cl1	O4	91.396

Number	Element	Mulliken
1	Cl	1.026
2	O	-0.614
3	H	0.410
4	O	-0.411
5	O	-0.411

	x	y	z	Total
	0.631	0.001	-0.172	0.654
CHELPG
AIM
ESP

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

using model chemistry: B2PLYP=FULLultrafine/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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