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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	-686.323446
Energy at 298.15K
HF Energy	-686.323446
Nuclear repulsion energy	195.258902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3734	3574	91.53
2	A'	1201	1150	69.64
3	A'	1071	1025	48.17
4	A'	649	621	215.25
5	A'	541	518	25.14
6	A'	424	406	7.04
7	A"	1225	1172	247.40
8	A"	411	393	33.12
9	A"	79i	75i	63.91

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.357	0.119	0.000
O2	-0.204	-1.474	0.000
H3	-1.170	-1.380	0.000
O4	-0.204	0.696	1.203
O5	-0.204	0.696	-1.203

	Cl1	O2	H3	O4	O5
Cl1		1.6886	2.1399	1.4476	1.4476
O2	1.6886		0.9704	2.4814	2.4814
H3	2.1399	0.9704		2.5875	2.5875
O4	1.4476	2.4814	2.5875		2.4067
O5	1.4476	2.4814	2.5875	2.4067

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

using model chemistry: B1B95/cc-pVTZ

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	-686.323508
Energy at 298.15K
HF Energy	-686.323508
Nuclear repulsion energy	195.320843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3737	3577	97.79
2	A	1236	1183	208.02
3	A	1193	1142	104.93
4	A	1066	1020	50.61
5	A	655	627	211.14
6	A	543	520	28.17
7	A	428	410	8.18
8	A	385	368	18.52
9	A	129	124	77.42

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.161	0.014	-0.342
O2	1.434	-0.379	0.059
H3	1.570	0.085	0.899
O4	-0.321	1.331	0.247
O5	-0.967	-0.991	0.308

	Cl1	O2	H3	O4	O5
Cl1		1.6906	2.1307	1.4519	1.4429
O2	1.6906		0.9701	2.4576	2.4903
H3	2.1307	0.9701		2.3562	2.8182
O4	1.4519	2.4576	2.3562		2.4118
O5	1.4429	2.4903	2.8182	2.4118

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	34.416		O2	Cl1	O3	26.121
O2	Cl1	O4	104.339		O3	Cl1	O4	90.188

Number	Element	Mulliken
1	Cl	0.887
2	O	-0.323
3	H	0.222
4	O	-0.393
5	O	-0.393

	x	y	z	Total
	0.075	-1.160	0.000	1.162
CHELPG
AIM
ESP

	x	y	z
x	3.064	0.266	0.000
y	0.266	4.615	0.000
z	0.000	0.000	4.377

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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