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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	-686.223004
Energy at 298.15K
HF Energy	-686.223004
Nuclear repulsion energy	195.917811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3722	3563	91.00
2	A'	1192	1141	78.16
3	A'	1072	1026	42.56
4	A'	630	604	207.67
5	A'	542	519	32.31
6	A'	426	408	3.17
7	A"	1230	1177	255.29
8	A"	405	388	25.17
9	A"	99i	95i	68.24

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.352	0.122	0.000
O2	-0.201	-1.474	0.000
H3	-1.170	-1.402	0.000
O4	-0.201	0.695	1.198
O5	-0.201	0.695	-1.198

	Cl1	O2	H3	O4	O5
Cl1		1.6896	2.1547	1.4383	1.4383
O2	1.6896		0.9724	2.4780	2.4780
H3	2.1547	0.9724		2.6028	2.6028
O4	1.4383	2.4780	2.6028		2.3962
O5	1.4383	2.4780	2.6028	2.3962

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

using model chemistry: B3PW91/6-311+G(3df,2p)

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	-686.223321
Energy at 298.15K
HF Energy	-686.223321
Nuclear repulsion energy	195.853139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3771	3610	110.11
2	A	1269	1215	222.19
3	A	1155	1106	115.39
4	A	1086	1040	50.40
5	A	645	618	158.84
6	A	550	526	42.36
7	A	424	406	1.49
8	A	386	370	14.64
9	A	61	59	96.20

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.175	0.029	-0.333
O2	1.391	-0.480	0.114
H3	1.858	0.343	0.325
O4	-0.264	1.341	0.258
O5	-0.986	-0.966	0.294

	Cl1	O2	H3	O4	O5
Cl1		1.7066	2.1597	1.4410	1.4287
O2	1.7066		0.9692	2.4642	2.4328
H3	2.1597	0.9692		2.3452	3.1307
O4	1.4410	2.4642	2.3452		2.4171
O5	1.4287	2.4328	3.1307	2.4171

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	34.189		O2	Cl1	O3	25.861
O2	Cl1	O4	104.504		O3	Cl1	O4	90.583

Number	Element	Mulliken
1	Cl	0.973
2	O	-0.448
3	H	0.279
4	O	-0.402
5	O	-0.402

	x	y	z	Total
	-0.062	-1.108	0.000	1.110
CHELPG
AIM
ESP

	x	y	z
x	3.728	0.220	0.000
y	0.220	5.314	0.000
z	0.000	0.000	5.104

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

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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