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	hartrees
Energy at 0K	-575.255366
Energy at 298.15K	-575.259036
HF Energy	-575.255366
Nuclear repulsion energy	104.664564

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3003	11.83
2	A'	3038	2911	32.39
3	A'	1537	1472	11.45
4	A'	1475	1413	5.72
5	A'	1205	1154	14.13
6	A'	1022	979	34.36
7	A'	662	634	3.70
8	A'	365	350	4.10
9	A"	3113	2982	38.58
10	A"	1488	1425	6.59
11	A"	1181	1132	0.92
12	A"	260	249	3.37

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.817	0.000
Cl2	-0.812	-0.717	0.000
C3	1.413	0.631	0.000
H4	1.803	1.654	0.000
H5	1.756	0.104	0.898
H6	1.756	0.104	-0.898

	O1	Cl2	C3	H4	H5	H6
O1		1.7353	1.4257	1.9876	2.0976	2.0976
Cl2	1.7353		2.6011	3.5293	2.8415	2.8415
C3	1.4257	2.6011		1.0952	1.0963	1.0963
H4	1.9876	3.5293	1.0952		1.7924	1.7924
H5	2.0976	2.8415	1.0963	1.7924		1.7967
H6	2.0976	2.8415	1.0963	1.7924	1.7967

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	103.303	O1	C3	H5	111.890
O1	C3	H6	111.890	Cl2	O1	C3	110.365
H4	C3	H5	109.745	H4	C3	H6	109.745
H5	C3	H6	110.061

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

using model chemistry: B3LYPultrafine/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	-0.447
2	Cl	0.142
3	C	-0.200
4	H	0.179
5	H	0.163
6	H	0.163

	x	y	z	Total
	1.897	-0.148	0.000	1.903
CHELPG
AIM
ESP

	x	y	z
x	4.392	1.349	0.000
y	1.349	4.238	0.000
z	0.000	0.000	2.774

<r²>	68.289
(<r²>)^1/2	8.264

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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