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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	-685.988618
Energy at 298.15K	-685.983180
HF Energy	-684.303537
Nuclear repulsion energy	198.162813

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3945	3717	165.35
2	A'	1397	1316	73.03
3	A'	1078	1016	87.01
4	A'	829	781	211.85
5	A'	591	557	51.97
6	A'	487	459	28.03
7	A"	1246	1174	266.15
8	A"	500	471	79.05
9	A"	111	104	84.92

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.358	0.138	0.000
O2	-0.204	-1.524	0.000
H3	-1.188	-1.435	0.000
O4	-0.204	0.704	1.228
O5	-0.204	0.704	-1.228

	Cl1	O2	H3	O4	O5
Cl1		1.7543	2.2055	1.4645	1.4645
O2	1.7543		0.9879	2.5442	2.5442
H3	2.2055	0.9879		2.6559	2.6559
O4	1.4645	2.5442	2.6559		2.4566
O5	1.4645	2.5442	2.6559	2.4566

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

using model chemistry: G3

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	-685.988626
Energy at 298.15K	-685.983186
HF Energy	-684.303537
Nuclear repulsion energy	198.148455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3944	3716	165.39	54.91	0.30	0.46
2	A	1397	1317	72.96	1.67	0.60	0.75
3	A	1245	1173	265.95	4.20	0.75	0.86
4	A	1077	1015	87.00	11.78	0.19	0.32
5	A	829	781	211.73	22.36	0.23	0.38
6	A	591	557	51.99	5.32	0.37	0.54
7	A	500	471	79.07	2.55	0.75	0.86
8	A	487	459	28.03	6.06	0.64	0.78
9	A	111	104	84.87	4.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.178	0.009	-0.340
O2	1.522	-0.206	0.038
H3	1.574	0.032	0.995
O4	-0.492	1.308	0.263
O5	-0.849	-1.124	0.297

	Cl1	O2	H3	O4	O5
Cl1		1.7542	2.2028	1.4664	1.4626
O2	1.7542		0.9878	2.5291	2.5550
H3	2.2028	0.9878		2.5356	2.7737
O4	1.4664	2.5291	2.5356		2.4578
O5	1.4626	2.5550	2.7737	2.4578

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	35.317		O2	Cl1	O3	25.750
O2	Cl1	O4	104.165		O3	Cl1	O4	90.238

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	35.325		O2	Cl1	O3	25.752
O2	Cl1	O4	104.164		O3	Cl1	O4	90.272

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

using model chemistry: G3

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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