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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	-686.292278
Energy at 298.15K
HF Energy	-686.292278
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3763	3763	93.73
2	A'	1220	1220	76.35
3	A'	1087	1087	48.08
4	A'	656	656	222.39
5	A'	555	555	28.53
6	A'	440	440	5.04
7	A"	1241	1241	264.06
8	A"	422	422	29.39
9	A"	59i	59i	68.74

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.354	0.118	0.000
O2	-0.202	-1.464	0.000
H3	-1.168	-1.392	0.000
O4	-0.202	0.693	1.197
O5	-0.202	0.693	-1.197

	Cl1	O2	H3	O4	O5
Cl1		1.6768	2.1438	1.4396	1.4396
O2	1.6768		0.9686	2.4667	2.4667
H3	2.1438	0.9686		2.5907	2.5907
O4	1.4396	2.4667	2.5907		2.3941
O5	1.4396	2.4667	2.5907	2.3941

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

using model chemistry: wB97X-D/cc-pVQZ

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	-686.292341
Energy at 298.15K
HF Energy	-686.292341
Nuclear repulsion energy	196.393197

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3766	3766	100.41
2	A	1252	1252	228.51
3	A	1209	1209	108.46
4	A	1083	1083	49.01
5	A	664	664	219.16
6	A	560	560	29.61
7	A	443	443	6.25
8	A	399	399	15.19
9	A	90	90	81.78

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.160	0.012	-0.339
O2	1.431	-0.351	0.056
H3	1.577	0.100	0.900
O4	-0.348	1.318	0.246
O5	-0.940	-1.006	0.305

	Cl1	O2	H3	O4	O5
Cl1		1.6789	2.1356	1.4436	1.4352
O2	1.6789		0.9684	2.4470	2.4726
H3	2.1356	0.9684		2.3703	2.8133
O4	1.4436	2.4470	2.3703		2.3991
O5	1.4352	2.4726	2.8133	2.3991

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	34.422		O2	Cl1	O3	25.863
O2	Cl1	O4	104.396		O3	Cl1	O4	90.403

Number	Element	Mulliken
1	Cl	1.059
2	O	-0.385
3	H	0.253
4	O	-0.463
5	O	-0.463

	x	y	z	Total
	-0.002	-1.240	0.000	1.240
CHELPG
AIM
ESP

	x	y	z
x	3.405	0.225	0.000
y	0.225	4.916	0.000
z	0.000	0.000	4.702

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

using model chemistry: wB97X-D/cc-pVQZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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