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	hartrees
Energy at 0K	-575.198115
Energy at 298.15K	-575.201807
HF Energy	-575.198115
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3011	10.59
2	A'	3057	2900	34.14
3	A'	1545	1466	11.37
4	A'	1486	1409	4.18
5	A'	1217	1155	13.63
6	A'	1067	1013	41.71
7	A'	706	670	3.78
8	A'	379	359	3.47
9	A"	3136	2975	37.59
10	A"	1498	1421	7.98
11	A"	1192	1131	1.06
12	A"	243	230	3.35

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.793	0.000
Cl2	-0.808	-0.691	0.000
C3	1.407	0.605	0.000
H4	1.806	1.622	0.000
H5	1.746	0.075	0.898
H6	1.746	0.075	-0.898

	O1	Cl2	C3	H4	H5	H6
O1		1.6895	1.4191	1.9875	2.0908	2.0908
Cl2	1.6895		2.5660	3.4906	2.8137	2.8137
C3	1.4191	2.5660		1.0927	1.0965	1.0965
H4	1.9875	3.4906	1.0927		1.7898	1.7898
H5	2.0908	2.8137	1.0965	1.7898		1.7952
H6	2.0908	2.8137	1.0965	1.7898	1.7952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	103.845	O1	C3	H5	111.787
O1	C3	H6	111.787	Cl2	O1	C3	110.965
H4	C3	H5	109.681	H4	C3	H6	109.681
H5	C3	H6	109.888

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

using model chemistry: wB97X-D/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	-0.467
2	Cl	0.160
3	C	-0.250
4	H	0.199
5	H	0.179
6	H	0.179

	x	y	z	Total
	1.906	-0.211	0.000	1.917
CHELPG
AIM
ESP

	x	y	z
x	4.227	1.234	0.000
y	1.234	4.105	0.000
z	0.000	0.000	2.788

<r²>	67.064
(<r²>)^1/2	8.189

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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