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	hartrees
Energy at 0K	-572.456307
Energy at 298.15K	-572.459923
HF Energy	-572.456307
Nuclear repulsion energy	103.949363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	2978	6.58
2	A'	3059	2898	10.29
3	A'	1580	1497	11.67
4	A'	1493	1414	3.14
5	A'	1187	1124	6.58
6	A'	1010	957	26.20
7	A'	680	644	5.21
8	A'	366	347	3.97
9	A"	3150	2983	20.08
10	A"	1530	1449	12.33
11	A"	1174	1112	0.20
12	A"	209	198	3.51

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.822	0.000
Cl2	-0.831	-0.697	0.000
C3	1.453	0.594	0.000
H4	1.864	1.605	0.000
H5	1.770	0.055	0.896
H6	1.770	0.055	-0.896

	O1	Cl2	C3	H4	H5	H6
O1		1.7314	1.4704	2.0214	2.1272	2.1272
Cl2	1.7314		2.6227	3.5437	2.8517	2.8517
C3	1.4704	2.6227		1.0917	1.0928	1.0928
H4	2.0214	3.5437	1.0917		1.7929	1.7929
H5	2.1272	2.8517	1.0928	1.7929		1.7923
H6	2.1272	2.8517	1.0928	1.7929	1.7923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	103.179	O1	C3	H5	111.329
O1	C3	H6	111.329	Cl2	O1	C3	109.728
H4	C3	H5	110.320	H4	C3	H6	110.320
H5	C3	H6	110.181

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

using model chemistry: M06-2X/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	-0.437
2	Cl	0.110
3	C	-0.340
4	H	0.238
5	H	0.214
6	H	0.214

	x	y	z	Total
	2.232	-0.304	0.000	2.253
CHELPG
AIM
ESP

	x	y	z
x	4.111	1.311	0.000
y	1.311	3.833	0.000
z	0.000	0.000	2.409

<r²>	68.983
(<r²>)^1/2	8.306

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

using model chemistry: M06-2X/3-21G*

States and conformations

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