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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	-685.266297
Energy at 298.15K
HF Energy	-684.372437
Nuclear repulsion energy	196.575855

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3761	3556	92.77
2	A'	1256	1187	62.43
3	A'	1087	1027	54.05
4	A'	686	648	196.16
5	A'	554	524	21.95
6	A'	444	420	10.32
7	A"	1250	1182	223.77
8	A"	431	407	32.76
9	A"	145i	137i	67.37

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.357	0.118	0.000
O2	-0.204	-1.455	0.000
H3	-1.170	-1.355	0.000
O4	-0.204	0.687	1.200
O5	-0.204	0.687	-1.200

	Cl1	O2	H3	O4	O5
Cl1		1.6690	2.1213	1.4416	1.4416
O2	1.6690		0.9712	2.4549	2.4549
H3	2.1213	0.9712		2.5583	2.5583
O4	1.4416	2.4549	2.5583		2.3998
O5	1.4416	2.4549	2.5583	2.3998

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

using model chemistry: CCSD/6-31G(2df,p)

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	-685.266536
Energy at 298.15K
HF Energy	-684.372073
Nuclear repulsion energy	196.589799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3770	3565	103.32
2	A	1281	1211	139.52
3	A	1232	1164	144.14
4	A	1079	1021	55.06
5	A	695	657	189.22
6	A	561	531	26.42
7	A	449	425	11.88
8	A	394	372	11.32
9	A	170	161	85.68

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.161	0.024	-0.341
O2	1.373	-0.505	0.065
H3	1.592	0.044	0.835
O4	-0.184	1.349	0.242
O5	-1.046	-0.900	0.312

	Cl1	O2	H3	O4	O5
Cl1		1.6725	2.1106	1.4474	1.4361
O2	1.6725		0.9704	2.4273	2.4636
H3	2.1106	0.9704		2.2825	2.8495
O4	1.4474	2.4273	2.2825		2.4088
O5	1.4361	2.4636	2.8495	2.4088

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	34.740		O2	Cl1	O3	26.404
O2	Cl1	O4	103.982		O3	Cl1	O4	89.689

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	34.342		O2	Cl1	O3	26.647
O2	Cl1	O4	101.916		O3	Cl1	O4	77.331

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

using model chemistry: CCSD/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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