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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	-686.363084
Energy at 298.15K
HF Energy	-686.363084
Nuclear repulsion energy	191.362053

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3655	3528	75.05
2	A'	1156	1116	58.37
3	A'	1009	974	50.75
4	A'	580	560	177.04
5	A'	503	486	31.82
6	A'	382	369	2.21
7	A"	1149	1109	226.75
8	A"	359	347	21.66
9	A"	114i	110i	64.78

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.358	0.128	0.000
O2	-0.204	-1.525	0.000
H3	-1.177	-1.430	0.000
O4	-0.204	0.715	1.222
O5	-0.204	0.715	-1.222

	Cl1	O2	H3	O4	O5
Cl1		1.7460	2.1873	1.4673	1.4673
O2	1.7460		0.9767	2.5512	2.5512
H3	2.1873	0.9767		2.6534	2.6534
O4	1.4673	2.5512	2.6534		2.4435
O5	1.4673	2.5512	2.6534	2.4435

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

using model chemistry: TPSSh/aug-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	-686.363337
Energy at 298.15K
HF Energy	-686.363337
Nuclear repulsion energy	191.476163

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3673	3546	86.90
2	A	1186	1145	154.61
3	A	1125	1085	129.38
4	A	1005	970	53.57
5	A	596	575	162.15
6	A	509	491	33.58
7	A	385	372	1.26
8	A	330	319	5.38
9	A	78	75	87.62

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.177	0.017	-0.342
O2	1.460	-0.446	0.078
H3	1.723	0.273	0.683
O4	-0.291	1.362	0.247
O5	-1.008	-0.987	0.316

	Cl1	O2	H3	O4	O5
Cl1		1.7527	2.1740	1.4725	1.4599
O2	1.7527		0.9754	2.5227	2.5382
H3	2.1740	0.9754		2.3309	3.0303
O4	1.4725	2.5227	2.3309		2.4573
O5	1.4599	2.5382	3.0303	2.4573

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	33.787		O2	Cl1	O3	25.763
O2	Cl1	O4	104.779		O3	Cl1	O4	90.921

Number	Element	Mulliken
1	Cl	1.589
2	O	-0.434
3	H	0.192
4	O	-0.673
5	O	-0.673

	x	y	z	Total
	0.057	-0.946	0.000	0.947
CHELPG
AIM
ESP

	x	y	z
x	3.949	0.264	0.000
y	0.264	5.915	0.000
z	0.000	0.000	5.532

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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