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	hartrees
Energy at 0K	-575.106418
Energy at 298.15K	-575.110021
HF Energy	-575.106418
Nuclear repulsion energy	100.894188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3027	13.21
2	A'	3055	2926	15.58
3	A'	1545	1480	15.60
4	A'	1468	1406	1.12
5	A'	1174	1125	14.18
6	A'	962	921	16.79
7	A'	634	607	5.81
8	A'	338	323	6.08
9	A"	3162	3028	31.68
10	A"	1489	1426	13.89
11	A"	1162	1113	0.09
12	A"	249	239	5.02

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.866	0.000
Cl2	-0.826	-0.777	0.000
C3	1.443	0.697	0.000
H4	1.797	1.733	0.000
H5	1.793	0.182	0.899
H6	1.793	0.182	-0.899

	O1	Cl2	C3	H4	H5	H6
O1		1.8389	1.4532	1.9953	2.1190	2.1190
Cl2	1.8389		2.7056	3.6303	2.9302	2.9302
C3	1.4532	2.7056		1.0950	1.0933	1.0933
H4	1.9953	3.6303	1.0950		1.7923	1.7923
H5	2.1190	2.9302	1.0933	1.7923		1.7987
H6	2.1190	2.9302	1.0933	1.7923	1.7987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	102.162	O1	C3	H5	111.860
O1	C3	H6	111.860	Cl2	O1	C3	109.988
H4	C3	H5	109.979	H4	C3	H6	109.979
H5	C3	H6	110.691

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

using model chemistry: B3PW91/6-31G

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	-0.464
2	Cl	0.120
3	C	-0.246
4	H	0.211
5	H	0.189
6	H	0.189

	x	y	z	Total
	2.466	-0.090	0.000	2.468
CHELPG
AIM
ESP

	x	y	z
x	4.372	1.767	0.000
y	1.767	4.551	0.000
z	0.000	0.000	2.293

<r²>	72.479
(<r²>)^1/2	8.513

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

using model chemistry: B3PW91/6-31G

States and conformations

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