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	hartrees
Energy at 0K	-572.339095
Energy at 298.15K	-572.342730
HF Energy	-572.339095
Nuclear repulsion energy	102.070611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3005	8.79
2	A'	3053	2927	7.58
3	A'	1580	1515	13.25
4	A'	1489	1428	3.80
5	A'	1183	1134	9.81
6	A'	1007	965	17.16
7	A'	704	675	7.08
8	A'	354	340	4.40
9	A"	3147	3017	20.14
10	A"	1525	1462	12.45
11	A"	1175	1126	0.11
12	A"	221	212	3.70

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.861	0.000
Cl2	-0.829	-0.736	0.000
C3	1.449	0.631	0.000
H4	1.857	1.645	0.000
H5	1.771	0.096	0.897
H6	1.771	0.096	-0.897

	O1	Cl2	C3	H4	H5	H6
O1		1.7994	1.4672	2.0160	2.1275	2.1275
Cl2	1.7994		2.6569	3.5898	2.8737	2.8737
C3	1.4672	2.6569		1.0933	1.0927	1.0927
H4	2.0160	3.5898	1.0933		1.7921	1.7921
H5	2.1275	2.8737	1.0927	1.7921		1.7932
H6	2.1275	2.8737	1.0927	1.7921	1.7932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	102.899	O1	C3	H5	111.588
O1	C3	H6	111.588	Cl2	O1	C3	108.424
H4	C3	H5	110.136	H4	C3	H6	110.136
H5	C3	H6	110.279

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	-0.432
2	Cl	0.101
3	C	-0.343
4	H	0.241
5	H	0.217
6	H	0.217

	x	y	z	Total
	2.412	-0.123	0.000	2.415
CHELPG
AIM
ESP

	x	y	z
x	3.971	1.606	0.000
y	1.606	4.000	0.000
z	0.000	0.000	2.063

<r²>	70.863
(<r²>)^1/2	8.418

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)