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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	-684.152722
Energy at 298.15K
HF Energy	-684.152722
Nuclear repulsion energy	193.147779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3584	3545	86.56
2	A'	1128	1116	75.43
3	A'	1031	1020	31.58
4	A'	619	612	203.96
5	A'	510	504	22.82
6	A'	393	388	6.27
7	A"	1181	1169	221.80
8	A"	377	373	25.87
9	A"	142i	141i	63.30

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.360	0.122	0.000
O2	-0.206	-1.497	0.000
H3	-1.184	-1.381	0.000
O4	-0.206	0.705	1.213
O5	-0.206	0.705	-1.213

	Cl1	O2	H3	O4	O5
Cl1		1.7151	2.1552	1.4603	1.4603
O2	1.7151		0.9851	2.5142	2.5142
H3	2.1552	0.9851		2.6042	2.6042
O4	1.4603	2.5142	2.6042		2.4263
O5	1.4603	2.5142	2.6042	2.4263

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

using model chemistry: LSDA/cc-pVTZ

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	-684.153047
Energy at 298.15K	-684.155655
HF Energy	-684.153047
Nuclear repulsion energy	193.288774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3592	3553	98.54
2	A	1201	1187	187.37
3	A	1117	1105	106.40
4	A	1023	1012	36.00
5	A	631	624	193.59
6	A	514	509	27.62
7	A	399	394	5.71
8	A	341	337	6.90
9	A	162	160	85.74

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.169	0.021	-0.345
O2	-1.414	-0.502	0.072
O3	0.208	1.363	0.244
O4	1.052	-0.924	0.319
H5	-1.644	0.143	0.779

	Cl1	O2	O3	O4	H5
Cl1		1.7191	1.4658	1.4539	2.1371
O2	1.7191		2.4782	2.5148	0.9844
O3	1.4658	2.4782		2.4388	2.2818
O4	1.4539	2.5148	2.4388		2.9367
H5	2.1371	0.9844	2.2818	2.9367

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	34.231		O2	Cl1	O3	26.499
O2	Cl1	O4	104.417		O3	Cl1	O4	90.039

Number	Element	Mulliken
1	Cl	0.793
2	O	-0.309
3	H	0.210
4	O	-0.347
5	O	-0.347

	x	y	z	Total
	-0.015	-0.959	0.000	0.959
CHELPG
AIM
ESP

	x	y	z
x	3.222	0.293	0.000
y	0.293	4.840	0.000
z	0.000	0.000	4.607

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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