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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	-682.794704
Energy at 298.15K
HF Energy	-682.794704
Nuclear repulsion energy	190.417645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3425	3252	33.59
2	A'	1168	1109	51.90
3	A'	1002	951	45.15
4	A'	624	592	172.71
5	A'	503	478	25.02
6	A'	391	371	18.24
7	A"	1176	1117	159.63
8	A"	395	375	69.48
9	A"	12i	11i	73.44

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.357	0.129	0.000
O2	-0.202	-1.511	0.000
H3	-1.207	-1.472	0.000
O4	-0.202	0.710	1.241
O5	-0.202	0.710	-1.241

	Cl1	O2	H3	O4	O5
Cl1		1.7326	2.2380	1.4801	1.4801
O2	1.7326		1.0051	2.5442	2.5442
H3	2.2380	1.0051		2.7039	2.7039
O4	1.4801	2.5442	2.7039		2.4820
O5	1.4801	2.5442	2.7039	2.4820

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

using model chemistry: mPW1PW91/3-21G*

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	-682.794707
Energy at 298.15K
HF Energy	-682.794707
Nuclear repulsion energy	190.421957

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3425	3252	33.55
2	A	1177	1118	157.44
3	A	1167	1108	54.27
4	A	1002	952	44.85
5	A	623	591	172.51
6	A	503	478	25.13
7	A	396	376	59.35
8	A	390	370	28.02
9	A	29i	27i	74.07

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.168	0.002	-0.340
O2	1.523	-0.046	0.035
H3	1.596	-0.005	1.037
O4	-0.643	1.261	0.276
O5	-0.724	-1.219	0.283

	Cl1	O2	H3	O4	O5
Cl1		1.7331	2.2381	1.4803	1.4795
O2	1.7331		1.0050	2.5415	2.5472
H3	2.2381	1.0050		2.6825	2.7252
O4	1.4803	2.5415	2.6825		2.4816
O5	1.4795	2.5472	2.7252	2.4816

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	34.286		O2	Cl1	O3	25.489
O2	Cl1	O4	104.456		O3	Cl1	O4	90.968

Number	Element	Mulliken
1	Cl	1.122
2	O	-0.569
3	H	0.376
4	O	-0.464
5	O	-0.464

	x	y	z	Total
	-0.079	-1.054	0.000	1.056
CHELPG
AIM
ESP

	x	y	z
x	2.247	0.375	0.000
y	0.375	3.794	0.000
z	0.000	0.000	3.547

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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