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	hartrees
Energy at 0K	-572.488095
Energy at 298.15K	-572.491740
HF Energy	-572.488095
Nuclear repulsion energy	103.592934

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3016	6.16
2	A'	3077	2916	17.20
3	A'	1577	1495	13.16
4	A'	1490	1412	2.86
5	A'	1183	1121	7.23
6	A'	981	930	24.44
7	A'	668	633	6.60
8	A'	366	347	4.38
9	A"	3157	2992	26.68
10	A"	1534	1454	13.95
11	A"	1162	1102	0.00
12	A"	240	227	3.79

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.796	0.000
Cl2	-0.830	-0.701	0.000
C3	1.445	0.618	0.000
H4	1.833	1.639	0.000
H5	1.808	0.096	0.893
H6	1.808	0.096	-0.893

	O1	Cl2	C3	H4	H5	H6
O1		1.7118	1.4556	2.0173	2.1341	2.1341
Cl2	1.7118		2.6298	3.5450	2.8964	2.8964
C3	1.4556	2.6298		1.0920	1.0962	1.0962
H4	2.0173	3.5450	1.0920		1.7833	1.7833
H5	2.1341	2.8964	1.0962	1.7833		1.7851
H6	2.1341	2.8964	1.0962	1.7833	1.7851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	103.802	O1	C3	H5	112.752
O1	C3	H6	112.752	Cl2	O1	C3	112.004
H4	C3	H5	109.162	H4	C3	H6	109.162
H5	C3	H6	109.018

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

using model chemistry: wB97X-D/3-21G*

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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Number	Element	Mulliken
1	O	-0.416
2	Cl	0.096
3	C	-0.388
4	H	0.252
5	H	0.228
6	H	0.228

	x	y	z	Total
	2.272	-0.216	0.000	2.282
CHELPG
AIM
ESP

	x	y	z
x	4.149	1.339	0.000
y	1.339	3.908	0.000
z	0.000	0.000	2.432

<r²>	69.228
(<r²>)^1/2	8.320

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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