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	hartrees
Energy at 0K	-574.974606
Energy at 298.15K	-574.978224
HF Energy	-574.974606
Nuclear repulsion energy	103.777437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3042	3010	12.93
2	A'	2941	2911	34.87
3	A'	1478	1463	13.49
4	A'	1412	1397	0.56
5	A'	1164	1152	17.97
6	A'	971	961	22.59
7	A'	605	599	4.08
8	A'	346	343	5.67
9	A"	3015	2984	46.68
10	A"	1412	1398	9.81
11	A"	1143	1131	0.24
12	A"	271	268	4.60

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.832	0.000
Cl2	-0.811	-0.733	0.000
C3	1.412	0.646	0.000
H4	1.793	1.680	0.000
H5	1.764	0.123	0.905
H6	1.764	0.123	-0.905

	O1	Cl2	C3	H4	H5	H6
O1		1.7631	1.4244	1.9832	2.1060	2.1060
Cl2	1.7631		2.6163	3.5503	2.8610	2.8610
C3	1.4244	2.6163		1.1020	1.1029	1.1029
H4	1.9832	3.5503	1.1020		1.8014	1.8014
H5	2.1060	2.8610	1.1029	1.8014		1.8095
H6	2.1060	2.8610	1.1029	1.8014	1.8095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	102.690	O1	C3	H5	112.255
O1	C3	H6	112.255	Cl2	O1	C3	109.876
H4	C3	H5	109.565	H4	C3	H6	109.565
H5	C3	H6	110.232

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

using model chemistry: PBEPBE/6-311G*

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	-0.338
2	Cl	0.093
3	C	-0.443
4	H	0.238
5	H	0.225
6	H	0.225

	x	y	z	Total
	1.975	-0.068	0.000	1.977
CHELPG
AIM
ESP

	x	y	z
x	4.887	1.547	0.000
y	1.547	4.534	0.000
z	0.000	0.000	2.832

<r²>	69.471
(<r²>)^1/2	8.335

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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