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	hartrees
Energy at 0K	-572.273987
Energy at 298.15K	-572.277642
HF Energy	-572.273987
Nuclear repulsion energy	103.541931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3035	7.30
2	A'	3061	2939	17.58
3	A'	1571	1508	13.10
4	A'	1479	1420	2.66
5	A'	1175	1128	8.02
6	A'	977	938	20.77
7	A'	665	638	6.63
8	A'	361	346	4.67
9	A"	3144	3017	27.64
10	A"	1525	1464	13.40
11	A"	1156	1109	0.00
12	A"	255	245	3.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.831	0.000
Cl2	-0.830	-0.706	0.000
C3	1.450	0.600	0.000
H4	1.856	1.616	0.000
H5	1.776	0.066	0.897
H6	1.776	0.066	-0.897

	O1	Cl2	C3	H4	H5	H6
O1		1.7465	1.4679	2.0147	2.1321	2.1321
Cl2	1.7465		2.6269	3.5498	2.8619	2.8619
C3	1.4679	2.6269		1.0939	1.0943	1.0943
H4	2.0147	3.5498	1.0939		1.7931	1.7931
H5	2.1321	2.8619	1.0943	1.7931		1.7943
H6	2.1321	2.8619	1.0943	1.7931	1.7943

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	102.733	O1	C3	H5	111.815
O1	C3	H6	111.815	Cl2	O1	C3	109.314
H4	C3	H5	110.056	H4	C3	H6	110.056
H5	C3	H6	110.144

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	-0.407
2	Cl	0.093
3	C	-0.402
4	H	0.254
5	H	0.231
6	H	0.231

	x	y	z	Total
	2.233	-0.183	0.000	2.240
CHELPG
AIM
ESP

	x	y	z
x	4.210	1.353	0.000
y	1.353	3.921	0.000
z	0.000	0.000	2.434

<r²>	69.283
(<r²>)^1/2	8.324

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)