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	hartrees
Energy at 0K	-574.994777
Energy at 298.15K
HF Energy	-574.994777
Nuclear repulsion energy	105.698549

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.802	0.000
Cl2	-0.808	-0.702	0.000
C3	1.407	0.618	0.000
H4	1.802	1.637	0.000
H5	1.744	0.089	0.899
H6	1.744	0.089	-0.899

	O1	Cl2	C3	H4	H5	H6
O1		1.7078	1.4190	1.9862	2.0872	2.0872
Cl2	1.7078		2.5782	3.5052	2.8185	2.8185
C3	1.4190	2.5782		1.0938	1.0954	1.0954
H4	1.9862	3.5052	1.0938		1.7910	1.7910
H5	2.0872	2.8185	1.0954	1.7910		1.7970
H6	2.0872	2.8185	1.0954	1.7910	1.7970

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	103.696	O1	C3	H5	111.571
O1	C3	H6	111.571	Cl2	O1	C3	110.743
H4	C3	H5	109.794	H4	C3	H6	109.794
H5	C3	H6	110.225

Number	Element	Mulliken
1	O	-0.324
2	Cl	0.091
3	C	-0.285
4	H	0.180
5	H	0.169
6	H	0.169

All results from a given calculation for CH₃OCl (methyl hypochlorite)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	1.978	-0.184	0.000	1.986
CHELPG
AIM
ESP

	x	y	z
x	4.897	1.234	0.000
y	1.234	4.768	0.000
z	0.000	0.000	3.451

<r²>	67.565
(<r²>)^1/2	8.220

All results from a given calculation for CH3OCl (methyl hypochlorite)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for CH₃OCl (methyl hypochlorite)