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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	-682.242089
Energy at 298.15K
HF Energy	-682.242089
Nuclear repulsion energy	166.925257

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3192	10.86
2	A'	955	947	62.23
3	A'	726	720	10.37
4	A'	454	450	45.30
5	A'	337	334	13.70
6	A'	238	236	17.60
7	A"	825	818	39.79
8	A"	256	254	52.16
9	A"	96i	95i	48.55

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.396	0.142	0.000
O2	-0.229	-1.762	0.000
H3	-1.245	-1.634	0.000
O4	-0.229	0.832	1.406
O5	-0.229	0.832	-1.406

	Cl1	O2	H3	O4	O5
Cl1		2.0036	2.4183	1.6865	1.6865
O2	2.0036		1.0247	2.9508	2.9508
H3	2.4183	1.0247		3.0156	3.0156
O4	1.6865	2.9508	3.0156		2.8119
O5	1.6865	2.9508	3.0156	2.8119

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

using model chemistry: PBEPBEultrafine/3-21G

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	-682.242435
Energy at 298.15K
HF Energy	-682.242435
Nuclear repulsion energy	167.338421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3204	3174	12.08
2	A	1000	990	61.54
3	A	823	815	47.46
4	A	718	712	11.31
5	A	460	456	43.67
6	A	344	341	50.97
7	A	309	306	37.87
8	A	220	218	20.48
9	A	149	148	28.09

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.195	0.031	-0.390
O2	1.575	-0.773	0.095
H3	1.789	-0.118	0.856
O4	0.030	1.577	0.266
O5	-1.414	-0.855	0.361

	Cl1	O2	H3	O4	O5
Cl1		2.0032	2.3471	1.6943	1.6835
O2	2.0032		1.0263	2.8173	3.0018
H3	2.3471	1.0263		2.5130	3.3236
O4	1.6943	2.8173	2.5130		2.8299
O5	1.6835	3.0018	3.3236	2.8299

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	33.350		O2	Cl1	O3	24.578
O2	Cl1	O4	105.875		O3	Cl1	O4	92.820

Number	Element	Mulliken
1	Cl	0.915
2	O	-0.457
3	H	0.335
4	O	-0.396
5	O	-0.396

	x	y	z	Total
	0.012	-0.642	0.000	0.643
CHELPG
AIM
ESP

	x	y	z
x	2.326	0.478	0.000
y	0.478	5.487	0.000
z	0.000	0.000	4.960

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

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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