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	hartrees
Energy at 0K	-574.922388
Energy at 298.15K	-574.926016
HF Energy	-574.922388
Nuclear repulsion energy	104.076734

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3056	3014	10.70
2	A'	2951	2910	31.29
3	A'	1475	1455	12.12
4	A'	1406	1387	2.18
5	A'	1158	1142	15.88
6	A'	982	969	21.67
7	A'	633	624	3.42
8	A'	352	347	5.34
9	A"	3030	2988	37.47
10	A"	1411	1391	7.50
11	A"	1137	1121	0.28
12	A"	264	260	3.71

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.827	0.000
Cl2	-0.813	-0.723	0.000
C3	1.414	0.632	0.000
H4	1.804	1.665	0.000
H5	1.767	0.105	0.905
H6	1.767	0.105	-0.905

	O1	Cl2	C3	H4	H5	H6
O1		1.7507	1.4278	1.9890	2.1127	2.1127
Cl2	1.7507		2.6073	3.5428	2.8573	2.8573
C3	1.4278	2.6073		1.1036	1.1048	1.1048
H4	1.9890	3.5428	1.1036		1.8030	1.8030
H5	2.1127	2.8573	1.1048	1.8030		1.8093
H6	2.1127	2.8573	1.1048	1.8030	1.8093

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	102.826	O1	C3	H5	112.447
O1	C3	H6	112.447	Cl2	O1	C3	109.816
H4	C3	H5	109.457	H4	C3	H6	109.457
H5	C3	H6	109.943

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

using model chemistry: PBEPBE/6-31G**

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	-0.422
2	Cl	0.130
3	C	-0.136
4	H	0.154
5	H	0.137
6	H	0.137

	x	y	z	Total
	1.871	-0.056	0.000	1.872
CHELPG
AIM
ESP

	x	y	z
x	4.652	1.393	0.000
y	1.393	4.354	0.000
z	0.000	0.000	2.877

<r²>	68.796
(<r²>)^1/2	8.294

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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