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	hartrees
Energy at 0K	-574.872922
Energy at 298.15K	-574.876465
HF Energy	-574.872922
Nuclear repulsion energy	99.595107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3067	3024	19.14
2	A'	2967	2926	12.80
3	A'	1503	1483	16.74
4	A'	1417	1397	0.26
5	A'	1131	1115	14.31
6	A'	913	900	11.95
7	A'	592	584	5.66
8	A'	322	317	7.90
9	A"	3070	3028	36.25
10	A"	1430	1410	13.27
11	A"	1125	1109	0.00
12	A"	255	252	5.42

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.887	0.000
Cl2	-0.830	-0.796	0.000
C3	1.449	0.712	0.000
H4	1.798	1.761	0.000
H5	1.811	0.200	0.907
H6	1.811	0.200	-0.907

	O1	Cl2	C3	H4	H5	H6
O1		1.8768	1.4599	1.9993	2.1388	2.1388
Cl2	1.8768		2.7336	3.6673	2.9650	2.9650
C3	1.4599	2.7336		1.1055	1.1027	1.1027
H4	1.9993	3.6673	1.1055		1.8058	1.8058
H5	2.1388	2.9650	1.1027	1.8058		1.8141
H6	2.1388	2.9650	1.1027	1.8058	1.8141

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	101.505	O1	C3	H5	112.404
O1	C3	H6	112.404	Cl2	O1	C3	109.380
H4	C3	H5	109.727	H4	C3	H6	109.727
H5	C3	H6	110.685

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	-0.412
2	Cl	0.091
3	C	-0.244
4	H	0.203
5	H	0.181
6	H	0.181

	x	y	z	Total
	2.409	0.051	0.000	2.409
CHELPG
AIM
ESP

	x	y	z
x	4.635	1.847	0.000
y	1.847	4.679	0.000
z	0.000	0.000	2.349

<r²>	73.970
(<r²>)^1/2	8.601

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)