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	hartrees
Energy at 0K	-575.344598
Energy at 298.15K	-575.348269
HF Energy	-575.344598
Nuclear repulsion energy	105.417346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	3002	10.06
2	A'	3015	2914	34.01
3	A'	1509	1459	10.51
4	A'	1455	1406	3.05
5	A'	1195	1155	12.57
6	A'	1006	972	40.13
7	A'	678	655	3.97
8	A'	366	354	3.17
9	A"	3085	2982	33.09
10	A"	1462	1414	8.01
11	A"	1171	1132	1.25
12	A"	245	237	2.61

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.804	0.000
Cl2	-0.811	-0.704	0.000
C3	1.413	0.620	0.000
H4	1.811	1.635	0.000
H5	1.749	0.092	0.894
H6	1.749	0.092	-0.894

	O1	Cl2	C3	H4	H5	H6
O1		1.7125	1.4254	1.9927	2.0896	2.0896
Cl2	1.7125		2.5887	3.5140	2.8261	2.8261
C3	1.4254	2.5887		1.0905	1.0914	1.0914
H4	1.9927	3.5140	1.0905		1.7850	1.7850
H5	2.0896	2.8261	1.0914	1.7850		1.7885
H6	2.0896	2.8261	1.0914	1.7850	1.7885

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	103.953	O1	C3	H5	111.555
O1	C3	H6	111.555	Cl2	O1	C3	110.843
H4	C3	H5	109.790	H4	C3	H6	109.790
H5	C3	H6	110.035

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

using model chemistry: B3LYP/cc-pVTZ

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	-0.264
2	Cl	0.042
3	C	-0.049
4	H	0.108
5	H	0.081
6	H	0.081

	x	y	z	Total
	1.804	-0.092	0.000	1.806
CHELPG
AIM
ESP

	x	y	z
x	5.217	1.282	0.000
y	1.282	4.782	0.000
z	0.000	0.000	3.454

<r²>	67.820
(<r²>)^1/2	8.235

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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