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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	-46.344192
Energy at 298.15K
HF Energy	-46.344192
Nuclear repulsion energy	36.644490

Atom	x (Å)	y (Å)	z (Å)
Cl1	0.074	-0.650	0.000
O2	1.280	0.640	-0.001
O3	-1.532	0.559	-0.000
H4	0.764	1.460	0.004

	Cl1	O2	O3	H4
Cl1		1.7662	2.0100	2.2205
O2	1.7662		2.8129	0.9695
O3	2.0100	2.8129		2.4661
H4	2.2205	0.9695	2.4661

Number	Element	Mulliken
1	Cl	0.419
2	O	-0.543
3	O	-0.308
4	H	0.431

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

using model chemistry: HF/CEP-31G

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	-46.344195
Energy at 298.15K	-46.345324
HF Energy	-46.344195
Nuclear repulsion energy	36.599117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3940	3552	141.62
2	A'	1381	1245	25.35
3	A'	769	693	2.16
4	A'	307	277	63.74
5	A'	173	156	10.92
6	A"	231	208	291.55

Atom	x (Å)	y (Å)
Cl1	0.000	0.653
O2	-1.347	-0.488
O3	1.464	-0.730
H4	-0.932	-1.364

	Cl1	O2	O3	H4
Cl1		1.7658	2.0137	2.2217
O2	1.7658		2.8216	0.9694
O3	2.0137	2.8216		2.4780
H4	2.2217	0.9694	2.4780

	x	y	z	Total
	0.553	0.609	0.013	0.823
CHELPG
AIM
ESP

<r²>	48.748
(<r²>)^1/2	6.982

	x	y	z	Total
	-0.616	-0.560	0.000	0.832
CHELPG
AIM
ESP

	x	y	z
x	4.824	0.075	0.000
y	0.075	3.751	0.000
z	0.000	0.000	0.427