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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	-685.814414
Energy at 298.15K	-685.816892
HF Energy	-685.814414
Nuclear repulsion energy	190.441003

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3693	3551	82.18
2	A'	1164	1119	55.89
3	A'	1025	986	53.32
4	A'	625	601	184.28
5	A'	501	482	26.95
6	A'	387	373	10.46
7	A"	1165	1120	216.80
8	A"	384	369	45.48
9	A"	74	72	56.08

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.362	0.125	0.000
O2	-0.207	-1.518	0.000
H3	-1.179	-1.396	0.000
O4	-0.207	0.714	1.236
O5	-0.207	0.714	-1.236

	Cl1	O2	H3	O4	O5
Cl1		1.7381	2.1648	1.4826	1.4826
O2	1.7381		0.9790	2.5508	2.5508
H3	2.1648	0.9790		2.6313	2.6313
O4	1.4826	2.5508	2.6313		2.4720
O5	1.4826	2.5508	2.6313	2.4720

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

using model chemistry: PBE1PBE/cc-pVDZ

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	-685.814434
Energy at 298.15K
HF Energy	-685.814434
Nuclear repulsion energy	190.455138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3693	3551	82.29
2	A	1165	1120	216.23
3	A	1165	1120	56.35
4	A	1025	986	53.49
5	A	626	602	184.35
6	A	502	482	26.95
7	A	388	373	10.52
8	A	384	369	44.95
9	A	65	62	56.65

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.162	0.000	-0.347
O2	1.531	-0.001	0.048
H3	1.511	0.000	1.027
O4	-0.688	1.236	0.280
O5	-0.688	-1.236	0.281

	Cl1	O2	H3	O4	O5
Cl1		1.7375	2.1644	1.4827	1.4827
O2	1.7375		0.9791	2.5503	2.5503
H3	2.1644	0.9791		2.6305	2.6312
O4	1.4827	2.5503	2.6305		2.4721
O5	1.4827	2.5503	2.6312	2.4721

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	34.251		O2	Cl1	O3	26.257
O2	Cl1	O4	104.466		O3	Cl1	O4	90.350

Number	Element	Mulliken
1	Cl	0.979
2	O	-0.341
3	H	0.189
4	O	-0.414
5	O	-0.414

	x	y	z	Total
	0.223	-1.025	0.000	1.049
CHELPG
AIM
ESP

	x	y	z
x	2.503	0.312	0.000
y	0.312	4.350	0.000
z	0.000	0.000	4.066

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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