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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	-682.629361
Energy at 298.15K
HF Energy	-682.629361
Nuclear repulsion energy	169.769925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3327	3210	15.58
2	A'	1067	1030	52.32
3	A'	728	703	14.23
4	A'	485	468	47.40
5	A'	340	328	19.72
6	A'	254	245	19.50
7	A"	833	803	33.34
8	A"	273	264	54.26
9	A"	141i	136i	60.88

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.406	0.134	0.000
O2	-0.236	-1.699	0.000
H3	-1.240	-1.561	0.000
O4	-0.236	0.805	1.392
O5	-0.236	0.805	-1.392

	Cl1	O2	H3	O4	O5
Cl1		1.9422	2.3623	1.6732	1.6732
O2	1.9422		1.0134	2.8649	2.8649
H3	2.3623	1.0134		2.9227	2.9227
O4	1.6732	2.8649	2.9227		2.7842
O5	1.6732	2.8649	2.9227	2.7842

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

using model chemistry: B3LYPultrafine/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	-682.630025
Energy at 298.15K
HF Energy	-682.630025
Nuclear repulsion energy	170.251187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3297	3182	20.32
2	A	1116	1077	55.73
3	A	832	803	35.41
4	A	715	690	13.74
5	A	493	475	45.93
6	A	366	353	106.95
7	A	335	323	14.17
8	A	248	239	17.48
9	A	178	172	21.77

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.187	0.044	-0.399
O2	1.429	-0.902	0.104
H3	1.726	-0.249	0.823
O4	0.221	1.536	0.270
O5	-1.468	-0.696	0.371

	Cl1	O2	H3	O4	O5
Cl1		1.9395	2.2890	1.6859	1.6672
O2	1.9395		1.0159	2.7265	2.9166
H3	2.2890	1.0159		2.3992	3.2560
O4	1.6859	2.7265	2.3992		2.8006
O5	1.6672	2.9166	3.2560	2.8006

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	34.418		O2	Cl1	O3	24.863
O2	Cl1	O4	104.578		O3	Cl1	O4	91.175

Number	Element	Mulliken
1	Cl	1.007
2	O	-0.477
3	H	0.352
4	O	-0.441
5	O	-0.441

	x	y	z	Total
	0.146	-0.949	0.000	0.960
CHELPG
AIM
ESP

	x	y	z
x	2.262	0.487	0.000
y	0.487	5.329	0.000
z	0.000	0.000	4.775

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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