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	hartrees
Energy at 0K	-572.160759
Energy at 298.15K	-572.164416
HF Energy	-572.160759
Nuclear repulsion energy	101.550909

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3033	10.63
2	A'	3058	2946	13.44
3	A'	1573	1515	15.16
4	A'	1475	1421	3.05
5	A'	1170	1127	11.59
6	A'	971	935	13.17
7	A'	660	635	9.04
8	A'	349	337	5.64
9	A"	3146	3031	28.11
10	A"	1518	1462	13.59
11	A"	1157	1114	0.02
12	A"	265	255	4.19

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.871	0.000
Cl2	-0.828	-0.749	0.000
C3	1.446	0.645	0.000
H4	1.842	1.666	0.000
H5	1.780	0.116	0.898
H6	1.780	0.116	-0.898

	O1	Cl2	C3	H4	H5	H6
O1		1.8192	1.4632	2.0066	2.1317	2.1317
Cl2	1.8192		2.6667	3.6004	2.8909	2.8909
C3	1.4632	2.6667		1.0957	1.0941	1.0941
H4	2.0066	3.6004	1.0957		1.7920	1.7920
H5	2.1317	2.8909	1.0941	1.7920		1.7955
H6	2.1317	2.8909	1.0941	1.7920	1.7955

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	102.339	O1	C3	H5	112.137
O1	C3	H6	112.137	Cl2	O1	C3	108.176
H4	C3	H5	109.834	H4	C3	H6	109.834
H5	C3	H6	110.283

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

using model chemistry: HSEh1PBE/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	-0.396
2	Cl	0.076
3	C	-0.403
4	H	0.257
5	H	0.233
6	H	0.233

	x	y	z	Total
	2.421	0.022	0.000	2.421
CHELPG
AIM
ESP

	x	y	z
x	4.089	1.667	0.000
y	1.667	4.106	0.000
z	0.000	0.000	2.087

<r²>	71.367
(<r²>)^1/2	8.448

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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