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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

	hartrees
Energy at 0K	-686.182601
Energy at 298.15K	-686.184906
HF Energy	-686.182601
Nuclear repulsion energy	189.355976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3685	3540	68.64
2	A'	1173	1127	57.05
3	A'	998	959	51.58
4	A'	599	575	179.55
5	A'	491	471	25.74
6	A'	375	360	6.96
7	A"	1143	1098	198.47
8	A"	365	351	44.62
9	A"	23	22	64.50

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.359	0.132	0.000
O2	-0.205	-1.534	0.000
H3	-1.180	-1.446	0.000
O4	-0.205	0.717	1.244
O5	-0.205	0.717	-1.244

	Cl1	O2	H3	O4	O5
Cl1		1.7586	2.2042	1.4853	1.4853
O2	1.7586		0.9789	2.5709	2.5709
H3	2.2042	0.9789		2.6784	2.6784
O4	1.4853	2.5709	2.6784		2.4876
O5	1.4853	2.5709	2.6784	2.4876

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

using model chemistry: B3LYPultrafine/6-31G**

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	-686.182600
Energy at 298.15K
HF Energy	-686.182600
Nuclear repulsion energy	189.376031

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3685	3540	68.84
2	A	1173	1127	57.02
3	A	1142	1098	198.50
4	A	998	959	51.56
5	A	600	576	179.94
6	A	491	471	25.63
7	A	375	360	7.02
8	A	365	351	44.42
9	A	11	10	64.84

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.169	-0.000	-0.343
O2	1.546	0.001	0.041
H3	1.563	-0.000	1.020
O4	-0.691	1.244	0.280
O5	-0.690	-1.244	0.280

	Cl1	O2	H3	O4	O5
Cl1		1.7576	2.2041	1.4855	1.4855
O2	1.7576		0.9789	2.5703	2.5702
H3	2.2041	0.9789		2.6789	2.6782
O4	1.4855	2.5703	2.6789		2.4878
O5	1.4855	2.5702	2.6782	2.4878

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	34.004		O2	Cl1	O3	25.577
O2	Cl1	O4	104.530		O3	Cl1	O4	90.954

Number	Element	Mulliken
1	Cl	1.211
2	O	-0.556
3	H	0.339
4	O	-0.497
5	O	-0.497

	x	y	z	Total
	0.114	-0.975	0.000	0.982
CHELPG
AIM
ESP

	x	y	z
x	2.724	0.320	0.000
y	0.320	4.570	0.000
z	0.000	0.000	4.261

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

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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