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	hartrees
Energy at 0K	-572.430572
Energy at 298.15K	-572.434190
HF Energy	-572.430572
Nuclear repulsion energy	100.663746

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3120	3011	13.20
2	A'	3042	2935	13.70
3	A'	1574	1518	14.52
4	A'	1472	1421	5.35
5	A'	1161	1120	10.82
6	A'	937	905	12.28
7	A'	636	614	8.64
8	A'	341	329	5.64
9	A"	3123	3013	32.08
10	A"	1517	1464	10.99
11	A"	1148	1108	0.00
12	A"	258	249	3.93

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.879	0.000
Cl2	-0.833	-0.762	0.000
C3	1.456	0.660	0.000
H4	1.842	1.686	0.000
H5	1.795	0.135	0.898
H6	1.795	0.135	-0.898

	O1	Cl2	C3	H4	H5	H6
O1		1.8408	1.4728	2.0110	2.1403	2.1403
Cl2	1.8408		2.6953	3.6263	2.9185	2.9185
C3	1.4728	2.6953		1.0958	1.0937	1.0937
H4	2.0110	3.6263	1.0958		1.7923	1.7923
H5	2.1403	2.9185	1.0937	1.7923		1.7961
H6	2.1403	2.9185	1.0937	1.7923	1.7961

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	102.052	O1	C3	H5	112.163
O1	C3	H6	112.163	Cl2	O1	C3	108.352
H4	C3	H5	109.885	H4	C3	H6	109.885
H5	C3	H6	110.390

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

using model chemistry: B3LYP/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	-0.376
2	Cl	0.060
3	C	-0.341
4	H	0.233
5	H	0.212
6	H	0.212

	x	y	z	Total
	2.408	0.074	0.000	2.410
CHELPG
AIM
ESP

	x	y	z
x	4.167	1.729	0.000
y	1.729	4.185	0.000
z	0.000	0.000	2.078

<r²>	72.447
(<r²>)^1/2	8.512

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

using model chemistry: B3LYP/3-21G

States and conformations

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