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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	-685.276238
Energy at 298.15K
HF Energy	-684.479880
Nuclear repulsion energy	199.349283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3899	3625	127.28
2	A'	1304	1212	77.68
3	A'	1147	1066	63.52
4	A'	766	712	240.63
5	A'	597	555	30.19
6	A'	487	453	18.12
7	A"	1301	1210	295.37
8	A"	479	445	45.59
9	A"	44i	41i	69.29

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.353	0.109	0.000
O2	-0.202	-1.422	0.000
H3	-1.160	-1.346	0.000
O4	-0.202	0.680	1.186
O5	-0.202	0.680	-1.186

	Cl1	O2	H3	O4	O5
Cl1		1.6287	2.0991	1.4282	1.4282
O2	1.6287		0.9606	2.4132	2.4132
H3	2.0991	0.9606		2.5353	2.5353
O4	1.4282	2.4132	2.5353		2.3717
O5	1.4282	2.4132	2.5353	2.3717

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

using model chemistry: CISD/cc-pVTZ

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	-685.276242
Energy at 298.15K
HF Energy	-684.479830
Nuclear repulsion energy	199.352612

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3900	3627	129.14
2	A	1309	1217	169.69
3	A	1297	1206	202.20
4	A	1146	1065	64.06
5	A	767	713	240.05
6	A	598	556	31.10
7	A	490	456	24.00
8	A	469	436	35.57
9	A	68	63	72.49

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.147	0.009	-0.339
O2	1.417	-0.227	0.050
H3	1.480	-0.008	0.984
O4	-0.448	1.274	0.258
O5	-0.841	-1.066	0.290

	Cl1	O2	H3	O4	O5
Cl1		1.6292	2.0973	1.4306	1.4259
O2	1.6292		0.9605	2.4030	2.4211
H3	2.0973	0.9605		2.4268	2.6439
O4	1.4306	2.4030	2.4268		2.3726
O5	1.4259	2.4211	2.6439	2.3726

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	35.035		O2	Cl1	O3	26.181
O2	Cl1	O4	104.072		O3	Cl1	O4	89.824

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	34.738		O2	Cl1	O3	26.226
O2	Cl1	O4	103.315		O3	Cl1	O4	84.687

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

using model chemistry: CISD/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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