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	hartrees
Energy at 0K	-575.260823
Energy at 298.15K	-575.264548
HF Energy	-575.260823
Nuclear repulsion energy	106.858181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3005	7.21
2	A'	3049	2912	28.67
3	A'	1519	1451	10.21
4	A'	1468	1402	3.05
5	A'	1215	1160	13.83
6	A'	1081	1033	51.68
7	A'	756	722	5.80
8	A'	383	365	2.59
9	A"	3129	2988	23.85
10	A"	1476	1410	8.41
11	A"	1189	1135	1.51
12	A"	235	224	2.28

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.791	0.000
Cl2	-0.806	-0.680	0.000
C3	1.404	0.590	0.000
H4	1.827	1.593	0.000
H5	1.723	0.051	0.893
H6	1.723	0.051	-0.893

	O1	Cl2	C3	H4	H5	H6
O1		1.6778	1.4187	1.9954	2.0771	2.0771
Cl2	1.6778		2.5489	3.4786	2.7794	2.7794
C3	1.4187	2.5489		1.0888	1.0909	1.0909
H4	1.9954	3.4786	1.0888		1.7854	1.7854
H5	2.0771	2.7794	1.0909	1.7854		1.7867
H6	2.0771	2.7794	1.0909	1.7854	1.7867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	104.690	O1	C3	H5	111.051
O1	C3	H6	111.051	Cl2	O1	C3	110.527
H4	C3	H5	109.992	H4	C3	H6	109.992
H5	C3	H6	109.954

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

using model chemistry: M06-2X/cc-pVTZ

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	-0.260
2	Cl	0.054
3	C	-0.101
4	H	0.114
5	H	0.097
6	H	0.097

	x	y	z	Total
	1.792	-0.187	0.000	1.801
CHELPG
AIM
ESP

	x	y	z
x	5.034	1.164	0.000
y	1.164	4.598	0.000
z	0.000	0.000	3.410

<r²>	66.285
(<r²>)^1/2	8.142

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

using model chemistry: M06-2X/cc-pVTZ

States and conformations

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