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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	-685.823496
Energy at 298.15K	-685.825960
HF Energy	-685.823496
Nuclear repulsion energy	192.003989

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3675	3495	80.37
2	A'	1224	1164	63.51
3	A'	1052	1001	55.44
4	A'	644	613	199.69
5	A'	515	489	26.79
6	A'	401	381	9.96
7	A"	1202	1143	224.47
8	A"	394	375	50.11
9	A"	48	46	67.93

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.357	0.125	0.000
O2	-0.204	-1.499	0.000
H3	-1.180	-1.414	0.000
O4	-0.204	0.705	1.230
O5	-0.204	0.705	-1.230

	Cl1	O2	H3	O4	O5
Cl1		1.7187	2.1752	1.4708	1.4708
O2	1.7187		0.9795	2.5241	2.5241
H3	2.1752	0.9795		2.6374	2.6374
O4	1.4708	2.5241	2.6374		2.4604
O5	1.4708	2.5241	2.6374	2.4604

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

using model chemistry: HSEh1PBE/6-31G*

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	-685.823507
Energy at 298.15K
HF Energy	-685.823507
Nuclear repulsion energy	192.016204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3673	3493	80.23
2	A	1225	1165	63.61
3	A	1203	1144	224.30
4	A	1054	1002	55.31
5	A	644	612	200.01
6	A	514	489	26.82
7	A	401	381	9.69
8	A	394	375	49.21
9	A	18i	18i	68.92

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.163	-0.000	0.341
O2	-1.513	0.001	-0.042
H3	-1.533	-0.000	-1.021
O4	0.680	1.229	-0.278
O5	0.678	-1.231	-0.278

	Cl1	O2	H3	O4	O5
Cl1		1.7191	2.1755	1.4705	1.4705
O2	1.7191		0.9795	2.5242	2.5241
H3	2.1755	0.9795		2.6381	2.6368
O4	1.4705	2.5242	2.6381		2.4598
O5	1.4705	2.5241	2.6368	2.4598

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	34.368		O2	Cl1	O3	25.902
O2	Cl1	O4	104.358		O3	Cl1	O4	90.547

Number	Element	Mulliken
1	Cl	1.236
2	O	-0.651
3	H	0.438
4	O	-0.511
5	O	-0.511

	x	y	z	Total
	0.039	-1.093	0.000	1.094
CHELPG
AIM
ESP

	x	y	z
x	2.685	0.273	0.000
y	0.273	4.326	0.000
z	0.000	0.000	4.136

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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