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	hartrees
Energy at 0K	-575.285670
Energy at 298.15K	-575.289291
HF Energy	-575.285670
Nuclear repulsion energy	105.160562

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3054	3014	10.77
2	A'	2956	2918	37.96
3	A'	1477	1457	11.09
4	A'	1422	1403	2.12
5	A'	1166	1151	12.94
6	A'	955	943	33.92
7	A'	641	633	3.68
8	A'	358	354	3.78
9	A"	3030	2991	34.32
10	A"	1428	1410	8.51
11	A"	1145	1131	1.00
12	A"	243	240	2.42

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.806	0.000
Cl2	-0.814	-0.704	0.000
C3	1.419	0.618	0.000
H4	1.812	1.640	0.000
H5	1.753	0.088	0.900
H6	1.753	0.088	-0.900

	O1	Cl2	C3	H4	H5	H6
O1		1.7152	1.4311	1.9944	2.0972	2.0972
Cl2	1.7152		2.5940	3.5192	2.8326	2.8326
C3	1.4311	2.5940		1.0951	1.0961	1.0961
H4	1.9944	3.5192	1.0951		1.7945	1.7945
H5	2.0972	2.8326	1.0961	1.7945		1.7991
H6	2.0972	2.8326	1.0961	1.7945	1.7991

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	103.475	O1	C3	H5	111.479
O1	C3	H6	111.479	Cl2	O1	C3	110.744
H4	C3	H5	109.958	H4	C3	H6	109.958
H5	C3	H6	110.298

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.395
2	Cl	-0.046
3	C	0.079
4	H	0.110
5	H	0.126
6	H	0.126

	x	y	z	Total
	1.842	0.045	0.000	1.843
CHELPG
AIM
ESP

	x	y	z
x	6.104	1.203	0.000
y	1.203	5.537	0.000
z	0.000	0.000	4.388

<r²>	68.107
(<r²>)^1/2	8.253

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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