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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	-685.942629
Energy at 298.15K
HF Energy	-685.641991
Nuclear repulsion energy	193.488912

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3700	3534	77.61
2	A'	1185	1132	59.23
3	A'	1053	1005	39.88
4	A'	608	581	185.90
5	A'	519	495	31.68
6	A'	401	383	2.30
7	A"	1212	1158	193.61
8	A"	388	371	26.90
9	A"	126i	121i	63.75

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.356	0.127	0.000
O2	-0.204	-1.499	0.000
H3	-1.173	-1.397	0.000
O4	-0.204	0.701	1.213
O5	-0.204	0.701	-1.213

	Cl1	O2	H3	O4	O5
Cl1		1.7202	2.1595	1.4542	1.4542
O2	1.7202		0.9744	2.5126	2.5126
H3	2.1595	0.9744		2.6106	2.6106
O4	1.4542	2.5126	2.6106		2.4260
O5	1.4542	2.5126	2.6106	2.4260

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

using model chemistry: B2PLYP/6-31G(2df,p)

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	-685.942840
Energy at 298.15K
HF Energy	-685.641993
Nuclear repulsion energy	193.568923

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3709	3542	86.26
2	A	1233	1177	153.11
3	A	1171	1118	99.13
4	A	1048	1001	40.77
5	A	619	591	178.05
6	A	524	500	35.74
7	A	406	388	3.94
8	A	356	340	8.78
9	A	153	146	81.72

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.171	0.017	-0.340
O2	1.445	-0.427	0.062
H3	1.623	0.142	0.832
O4	-0.283	1.349	0.244
O5	-1.000	-0.977	0.313

	Cl1	O2	H3	O4	O5
Cl1		1.7234	2.1466	1.4589	1.4489
O2	1.7234		0.9736	2.4846	2.5179
H3	2.1466	0.9736		2.3316	2.8979
O4	1.4589	2.4846	2.3316		2.4345
O5	1.4489	2.5179	2.8979	2.4345

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl1	O2	H5	34.105		O2	Cl1	O3	26.082
O2	Cl1	O4	104.345		O3	Cl1	O4	90.338

Number	Element	Mulliken
1	Cl	0.862
2	O	-0.491
3	H	0.339
4	O	-0.355
5	O	-0.355

	x	y	z
x	3.106	0.284	0.000
y	0.284	4.632	0.000
z	0.000	0.000	4.366

<r²>	74.157
(<r²>)^1/2	8.611

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

using model chemistry: B2PLYP/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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