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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	-686.126708
Energy at 298.15K	-686.129198
HF Energy	-686.126708
Nuclear repulsion energy	191.997350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3687	3497	82.21
2	A'	1226	1163	62.87
3	A'	1050	996	56.07
4	A'	646	612	199.60
5	A'	515	488	27.01
6	A'	401	380	10.05
7	A"	1200	1138	224.39
8	A"	394	374	50.70
9	A"	61	58	68.45

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.357	0.125	0.000
O2	-0.204	-1.499	0.000
H3	-1.179	-1.417	0.000
O4	-0.204	0.705	1.230
O5	-0.204	0.705	-1.230

	Cl1	O2	H3	O4	O5
Cl1		1.7188	2.1761	1.4708	1.4708
O2	1.7188		0.9785	2.5245	2.5245
H3	2.1761	0.9785		2.6393	2.6393
O4	1.4708	2.5245	2.6393		2.4603
O5	1.4708	2.5245	2.6393	2.4603

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

using model chemistry: mPW1PW91/6-31G*

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	-686.126729
Energy at 298.15K
HF Energy	-686.126729
Nuclear repulsion energy	191.997165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3688	3497	82.14
2	A	1227	1164	62.93
3	A	1201	1139	224.44
4	A	1051	997	56.06
5	A	645	612	199.57
6	A	515	489	27.02
7	A	402	381	10.00
8	A	394	373	50.22
9	A	53	50	68.88

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.163	0.000	-0.341
O2	1.513	-0.005	0.042
H3	1.535	-0.001	1.020
O4	-0.675	1.232	0.278
O5	-0.684	-1.228	0.278

	Cl1	O2	H3	O4	O5
Cl1		1.7193	2.1766	1.4706	1.4706
O2	1.7193		0.9785	2.5245	2.5252
H3	2.1766	0.9785		2.6377	2.6416
O4	1.4706	2.5245	2.6377		2.4598
O5	1.4706	2.5252	2.6416	2.4598

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	34.358		O2	Cl1	O3	25.847
O2	Cl1	O4	104.380		O3	Cl1	O4	90.600

Number	Element	Mulliken
1	Cl	1.246
2	O	-0.655
3	H	0.439
4	O	-0.515
5	O	-0.515

	x	y	z	Total
	0.048	-1.105	0.000	1.106
CHELPG
AIM
ESP

	x	y	z
x	2.669	0.269	0.000
y	0.269	4.325	0.000
z	0.000	0.000	4.133

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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