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	hartrees
Energy at 0K	-574.945862
Energy at 298.15K	-574.949477
HF Energy	-574.945862
Nuclear repulsion energy	103.717002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3043	3025	9.04
2	A'	2930	2913	32.30
3	A'	1433	1425	13.24
4	A'	1368	1360	1.95
5	A'	1142	1136	17.98
6	A'	976	970	20.17
7	A'	629	625	4.12
8	A'	348	346	5.39
9	A"	3012	2995	38.25
10	A"	1362	1354	8.62
11	A"	1113	1107	0.55
12	A"	261	259	3.53

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.831	0.000
Cl2	-0.813	-0.731	0.000
C3	1.412	0.643	0.000
H4	1.795	1.686	0.000
H5	1.775	0.118	0.911
H6	1.775	0.118	-0.911

	O1	Cl2	C3	H4	H5	H6
O1		1.7606	1.4243	1.9881	2.1183	2.1183
Cl2	1.7606		2.6149	3.5555	2.8712	2.8712
C3	1.4243	2.6149		1.1109	1.1123	1.1123
H4	1.9881	3.5555	1.1109		1.8139	1.8139
H5	2.1183	2.8712	1.1123	1.8139		1.8212
H6	2.1183	2.8712	1.1123	1.8139	1.8212

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	102.594	O1	C3	H5	112.671
O1	C3	H6	112.671	Cl2	O1	C3	109.932
H4	C3	H5	109.355	H4	C3	H6	109.355
H5	C3	H6	109.903

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.296
2	Cl	0.063
3	C	0.074
4	H	0.067
5	H	0.046
6	H	0.046

	x	y	z	Total
	1.745	-0.058	0.000	1.746
CHELPG
AIM
ESP

	x	y	z
x	4.797	1.464	0.000
y	1.464	4.417	0.000
z	0.000	0.000	2.852

<r²>	69.197
(<r²>)^1/2	8.318

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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