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	hartrees
Energy at 0K	-575.255357
Energy at 298.15K	-575.259027
HF Energy	-575.255357
Nuclear repulsion energy	104.678242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3011	11.85
2	A'	3039	2918	32.40
3	A'	1537	1476	11.44
4	A'	1476	1417	5.67
5	A'	1205	1157	14.17
6	A'	1021	981	34.45
7	A'	661	635	3.67
8	A'	366	351	4.09
9	A"	3113	2990	38.58
10	A"	1488	1429	6.61
11	A"	1182	1135	0.92
12	A"	261	250	3.37

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.817	0.000
Cl2	-0.812	-0.716	0.000
C3	1.413	0.630	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		1.7349	1.4257	1.9877	2.0975	2.0975
Cl2	1.7349		2.6008	3.5290	2.8411	2.8411
C3	1.4257	2.6008		1.0952	1.0963	1.0963
H4	1.9877	3.5290	1.0952		1.7924	1.7924
H5	2.0975	2.8411	1.0963	1.7924		1.7968
H6	2.0975	2.8411	1.0963	1.7924	1.7968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	103.309	O1	C3	H5	111.885
O1	C3	H6	111.885	Cl2	O1	C3	110.366
H4	C3	H5	109.746	H4	C3	H6	109.746
H5	C3	H6	110.064

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

using model chemistry: B3LYP/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	-0.149	0.000	1.903
CHELPG
AIM
ESP

	x	y	z
x	4.392	1.348	0.000
y	1.348	4.237	0.000
z	0.000	0.000	2.774

<r²>	68.275
(<r²>)^1/2	8.263

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

using model chemistry: B3LYP/6-31G*

States and conformations

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