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

	hartrees
Energy at 0K	-606.801087
Energy at 298.15K
HF Energy	-606.494784
Nuclear repulsion energy	102.077194

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3313	3162	4.03
2	A	1126	1075	89.48
3	A	777	742	84.77
4	A	398	380	186.96
5	A	268	256	88.17
6	A	118i	112i	82.59

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.168	-0.502	0.025
O2	1.560	0.309	-0.086
O3	-1.381	0.622	-0.034
H4	1.435	1.095	0.539

	Cl1	O2	O3	H4
Cl1		1.9127	1.6548	2.3215
O2	1.9127		2.9583	1.0123
O3	1.6548	2.9583		2.9130
H4	2.3215	1.0123	2.9130

All results from a given calculation for HOClO (Chlorous acid)

using model chemistry: MP2/3-21G

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

	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	-606.803035
Energy at 298.15K	-606.804641
HF Energy	-606.515417
Nuclear repulsion energy	103.102712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3092	2952	15.42
2	A'	1344	1283	83.96
3	A'	648	618	4.61
4	A'	546	521	53.58
5	A'	149	142	7.68
6	A"	585	558	164.02

Atom	x (Å)	y (Å)
Cl1	0.000	0.652
O2	-1.254	-0.712
O3	1.317	-0.497
H4	-0.511	-1.403

	Cl1	O2	O3	H4
Cl1		1.8523	1.7480	2.1173
O2	1.8523		2.5798	1.0146
O3	1.7480	2.5798		2.0403
H4	2.1173	1.0146	2.0403