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	hartrees
Energy at 0K	-575.243121
Energy at 298.15K	-575.246827
HF Energy	-575.243121
Nuclear repulsion energy	105.977798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3013	10.02
2	A'	3065	2910	32.35
3	A'	1539	1461	11.17
4	A'	1479	1404	4.09
5	A'	1215	1153	15.64
6	A'	1064	1010	37.14
7	A'	703	668	3.65
8	A'	369	351	3.64
9	A"	3147	2987	35.30
10	A"	1494	1418	7.68
11	A"	1188	1128	0.89
12	A"	264	250	3.34

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.806	0.000
Cl2	-0.805	-0.698	0.000
C3	1.401	0.608	0.000
H4	1.806	1.622	0.000
H5	1.736	0.077	0.896
H6	1.736	0.077	-0.896

	O1	Cl2	C3	H4	H5	H6
O1		1.7064	1.4149	1.9812	2.0850	2.0850
Cl2	1.7064		2.5634	3.4925	2.8032	2.8032
C3	1.4149	2.5634		1.0919	1.0937	1.0937
H4	1.9812	3.4925	1.0919		1.7871	1.7871
H5	2.0850	2.8032	1.0937	1.7871		1.7915
H6	2.0850	2.8032	1.0937	1.7871	1.7915

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	103.687	O1	C3	H5	111.795
O1	C3	H6	111.795	Cl2	O1	C3	110.070
H4	C3	H5	109.706	H4	C3	H6	109.706
H5	C3	H6	109.970

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

using model chemistry: B1B95/6-31G*

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	0.158
3	C	-0.244
4	H	0.195
5	H	0.177
6	H	0.177

	x	y	z	Total
	1.876	-0.192	0.000	1.886
CHELPG
AIM
ESP

	x	y	z
x	4.274	1.255	0.000
y	1.255	4.109	0.000
z	0.000	0.000	2.775

<r²>	66.814
(<r²>)^1/2	8.174

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

using model chemistry: B1B95/6-31G*

States and conformations

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