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	hartrees
Energy at 0K	-37.538865
Energy at 298.15K	-37.542673
HF Energy	-37.538865
Nuclear repulsion energy	43.120144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3312	2992	26.21
2	A'	3205	2895	53.49
3	A'	1640	1481	10.75
4	A'	1594	1440	15.64
5	A'	1313	1186	14.02
6	A'	1150	1039	95.63
7	A'	793	716	8.50
8	A'	399	361	2.31
9	A"	3293	2974	55.20
10	A"	1611	1456	5.45
11	A"	1278	1155	4.28
12	A"	258	233	3.25

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.782	0.000
Cl2	-0.808	-0.684	0.000
C3	1.410	0.603	0.000
H4	1.813	1.609	0.000
H5	1.731	0.072	0.890
H6	1.731	0.072	-0.890

	O1	Cl2	C3	H4	H5	H6
O1		1.6735	1.4208	1.9927	2.0719	2.0719
Cl2	1.6735		2.5638	3.4821	2.7949	2.7949
C3	1.4208	2.5638		1.0835	1.0849	1.0849
H4	1.9927	3.4821	1.0835		1.7773	1.7773
H5	2.0719	2.7949	1.0849	1.7773		1.7796
H6	2.0719	2.7949	1.0849	1.7773	1.7796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	104.639	O1	C3	H5	110.844
O1	C3	H6	110.844	Cl2	O1	C3	111.643
H4	C3	H5	110.094	H4	C3	H6	110.094
H5	C3	H6	110.201

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

using model chemistry: HF/CEP-121G*

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	-0.388
2	Cl	0.112
3	C	-0.246
4	H	0.184
5	H	0.169
6	H	0.169

	x	y	z	Total
	2.030	-0.284	0.000	2.050
CHELPG
AIM
ESP

	x	y	z
x	4.289	1.224	0.000
y	1.224	4.315	0.000
z	0.000	0.000	2.992

<r²>	48.960
(<r²>)^1/2	6.997

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

using model chemistry: HF/CEP-121G*

States and conformations

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