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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	-685.792846
Energy at 298.15K	-685.795103
HF Energy	-685.792846
Nuclear repulsion energy	186.492543

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3592	3543	51.84
2	A'	1104	1089	58.19
3	A'	971	958	39.47
4	A'	558	550	156.51
5	A'	462	456	24.03
6	A'	344	339	5.01
7	A"	1114	1098	176.87
8	A"	328	323	38.11
9	A"	70	69	57.79

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.358	0.138	0.000
O2	-0.204	-1.573	0.000
H3	-1.186	-1.473	0.000
O4	-0.204	0.731	1.260
O5	-0.204	0.731	-1.260

	Cl1	O2	H3	O4	O5
Cl1		1.8010	2.2317	1.5015	1.5015
O2	1.8010		0.9869	2.6259	2.6259
H3	2.2317	0.9869		2.7222	2.7222
O4	1.5015	2.6259	2.7222		2.5195
O5	1.5015	2.6259	2.7222	2.5195

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

using model chemistry: PBEPBE/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	-685.792862
Energy at 298.15K
HF Energy	-685.792862
Nuclear repulsion energy	186.506551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3592	3543	51.83
2	A	1114	1099	176.92
3	A	1107	1091	58.01
4	A	972	959	39.68
5	A	558	550	156.58
6	A	462	456	23.84
7	A	345	340	5.05
8	A	327	323	37.20
9	A	56	55	58.71

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.175	0.000	-0.342
O2	1.585	-0.000	0.040
H3	1.588	0.000	1.027
O4	-0.706	1.260	0.279
O5	-0.706	-1.259	0.279

	Cl1	O2	H3	O4	O5
Cl1		1.8012	2.2318	1.5012	1.5012
O2	1.8012		0.9869	2.6256	2.6256
H3	2.2318	0.9869		2.7216	2.7220
O4	1.5012	2.6256	2.7216		2.5192
O5	1.5012	2.6256	2.7220	2.5192

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	33.530		O2	Cl1	O3	25.588
O2	Cl1	O4	104.972		O3	Cl1	O4	91.501

Number	Element	Mulliken
1	Cl	1.107
2	O	-0.535
3	H	0.330
4	O	-0.451
5	O	-0.451

	x	y	z	Total
	0.006	-0.726	0.000	0.726
CHELPG
AIM
ESP

	x	y	z
x	2.819	0.335	0.000
y	0.335	4.814	0.000
z	0.000	0.000	4.493

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

using model chemistry: PBEPBE/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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