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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	-685.167617
Energy at 298.15K
HF Energy	-684.358074
Nuclear repulsion energy	187.458865

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3637	3488	59.14
2	A'	1158	1110	103.47
3	A'	1059	1016	12.41
4	A'	535	513	131.46
5	A'	479	459	154.03
6	A'	340	326	20.92
7	A"	1226	1176	303.94
8	A"	332	318	24.56
9	A"	122i	117i	55.63

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.364	0.145	0.000
O2	-0.209	-1.584	0.000
H3	-1.184	-1.466	0.000
O4	-0.209	0.730	1.238
O5	-0.209	0.730	-1.238

	Cl1	O2	H3	O4	O5
Cl1		1.8217	2.2344	1.4840	1.4840
O2	1.8217		0.9827	2.6242	2.6242
H3	2.2344	0.9827		2.7028	2.7028
O4	1.4840	2.6242	2.7028		2.4759
O5	1.4840	2.6242	2.7028	2.4759

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

using model chemistry: MP2/aug-cc-pVDZ

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	-685.167920
Energy at 298.15K
HF Energy	-684.355952
Nuclear repulsion energy	187.494346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3668	3518	66.86
2	A	1257	1205	269.38
3	A	1148	1100	100.40
4	A	1043	1000	59.36
5	A	544	521	84.14
6	A	486	466	147.27
7	A	348	334	29.65
8	A	321	307	20.30
9	A	103	99	82.21

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.201	0.013	0.344
O2	1.546	-0.298	-0.127
H3	1.891	0.615	-0.221
O4	-0.495	1.331	-0.278
O5	-0.862	-1.138	-0.298

	Cl1	O2	H3	O4	O5
Cl1		1.8359	2.2481	1.4864	1.4748
O2	1.8359		0.9804	2.6163	2.5560
H3	2.2481	0.9804		2.4913	3.2638
O4	1.4864	2.6163	2.4913		2.4963
O5	1.4748	2.5560	3.2638	2.4963

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	33.172		O2	Cl1	O3	25.536
O2	Cl1	O4	104.630		O3	Cl1	O4	90.951

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	34.564		O2	Cl1	O3	25.293
O2	Cl1	O4	103.403		O3	Cl1	O4	80.903

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

using model chemistry: MP2/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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