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	hartrees
Energy at 0K	-573.890542
Energy at 298.15K	-573.894350
HF Energy	-573.890542
Nuclear repulsion energy	107.893092

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3278	2968	18.21
2	A'	3179	2878	39.21
3	A'	1629	1475	10.35
4	A'	1592	1442	10.59
5	A'	1314	1190	10.80
6	A'	1160	1050	90.15
7	A'	793	718	6.52
8	A'	405	367	2.24
9	A"	3258	2950	38.27
10	A"	1600	1449	6.02
11	A"	1280	1159	2.87
12	A"	250	227	2.44

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.767	0.000
Cl2	-0.802	-0.675	0.000
C3	1.397	0.600	0.000
H4	1.801	1.605	0.000
H5	1.726	0.071	0.887
H6	1.726	0.071	-0.887

	O1	Cl2	C3	H4	H5	H6
O1		1.6498	1.4073	1.9860	2.0621	2.0621
Cl2	1.6498		2.5423	3.4599	2.7816	2.7816
C3	1.4073	2.5423		1.0827	1.0842	1.0842
H4	1.9860	3.4599	1.0827		1.7736	1.7736
H5	2.0621	2.7816	1.0842	1.7736		1.7746
H6	2.0621	2.7816	1.0842	1.7736	1.7746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	105.055	O1	C3	H5	111.055
O1	C3	H6	111.055	Cl2	O1	C3	112.283
H4	C3	H5	109.864	H4	C3	H6	109.864
H5	C3	H6	109.851

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

using model chemistry: HF/6-31G(2df,p)

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	-0.417
2	Cl	0.111
3	C	-0.156
4	H	0.165
5	H	0.148
6	H	0.148

	x	y	z	Total
	1.880	-0.147	0.000	1.886
CHELPG
AIM
ESP

	x	y	z
x	4.463	1.102	0.000
y	1.102	4.272	0.000
z	0.000	0.000	3.204

<r²>	65.535
(<r²>)^1/2	8.095

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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