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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	-684.096309
Energy at 298.15K	-684.098698
HF Energy	-684.096309
Nuclear repulsion energy	188.755063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3589	3548	85.59
2	A'	1064	1052	75.40
3	A'	978	966	37.44
4	A'	580	573	197.17
5	A'	480	474	29.48
6	A'	356	352	7.49
7	A"	1110	1098	238.81
8	A"	353	349	42.55
9	A"	100	99	62.05

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.365	0.128	0.000
O2	-0.209	-1.544	0.000
H3	-1.189	-1.437	0.000
O4	-0.209	0.726	1.238
O5	-0.209	0.726	-1.238

	Cl1	O2	H3	O4	O5
Cl1		1.7678	2.2059	1.4896	1.4896
O2	1.7678		0.9856	2.5851	2.5851
H3	2.2059	0.9856		2.6779	2.6779
O4	1.4896	2.5851	2.6779		2.4757
O5	1.4896	2.5851	2.6779	2.4757

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

using model chemistry: LSDA/TZVP

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	-684.096322
Energy at 298.15K	-684.098702
HF Energy	-684.096322
Nuclear repulsion energy	188.762673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3588	3546	85.51
2	A	1111	1098	238.81
3	A	1066	1053	75.23
4	A	979	967	37.77
5	A	581	574	196.98
6	A	480	474	29.41
7	A	356	352	7.59
8	A	353	349	42.22
9	A	95	93	62.33

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.166	0.000	-0.350
O2	-1.557	-0.002	0.047
O3	0.698	1.239	0.283
O4	0.701	-1.237	0.284
H5	-1.553	0.001	1.033

	Cl1	O2	O3	O4	H5
Cl1		1.7680	1.4895	1.4894	2.2056
O2	1.7680		2.5849	2.5851	0.9856
O3	1.4895	2.5849		2.4755	2.6761
O4	1.4894	2.5851	2.4755		2.6785
H5	2.2056	0.9856	2.6761	2.6785

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	33.870		O2	Cl1	O3	25.833
O2	Cl1	O4	104.724		O3	Cl1	O4	90.752

Number	Element	Mulliken
1	Cl	0.779
2	O	-0.422
3	H	0.296
4	O	-0.326
5	O	-0.326

	x	y	z	Total
	0.103	-0.797	0.000	0.804
CHELPG
AIM
ESP

	x	y	z
x	3.110	0.267	0.000
y	0.267	5.234	0.000
z	0.000	0.000	5.017

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

using model chemistry: LSDA/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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