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	hartrees
Energy at 0K	-575.226260
Energy at 298.15K	-575.229985
HF Energy	-575.226260
Nuclear repulsion energy	106.015973

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3163	8.03
2	A'	3059	3059	28.79
3	A'	1537	1537	12.62
4	A'	1483	1483	2.06
5	A'	1226	1226	16.71
6	A'	1077	1077	46.23
7	A'	711	711	3.85
8	A'	383	383	3.09
9	A"	3141	3141	31.01
10	A"	1492	1492	9.56
11	A"	1198	1198	0.88
12	A"	254	254	3.87

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.803	0.000
Cl2	-0.806	-0.697	0.000
C3	1.404	0.609	0.000
H4	1.813	1.620	0.000
H5	1.729	0.074	0.896
H6	1.729	0.074	-0.896

	O1	Cl2	C3	H4	H5	H6
O1		1.7030	1.4179	1.9883	2.0796	2.0796
Cl2	1.7030		2.5672	3.4964	2.7970	2.7970
C3	1.4179	2.5672		1.0903	1.0926	1.0926
H4	1.9883	3.4964	1.0903		1.7883	1.7883
H5	2.0796	2.7970	1.0926	1.7883		1.7912
H6	2.0796	2.7970	1.0926	1.7883	1.7912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	104.121	O1	C3	H5	111.204
O1	C3	H6	111.204	Cl2	O1	C3	110.351
H4	C3	H5	110.025	H4	C3	H6	110.025
H5	C3	H6	110.117

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

using model chemistry: M06-2X/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	-0.398
2	Cl	0.128
3	C	-0.443
4	H	0.246
5	H	0.234
6	H	0.234

	x	y	z	Total
	1.984	-0.290	0.000	2.005
CHELPG
AIM
ESP

	x	y	z
x	4.423	1.338	0.000
y	1.338	4.173	0.000
z	0.000	0.000	2.703

<r²>	67.218
(<r²>)^1/2	8.199

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

using model chemistry: M06-2X/6-311G*

States and conformations

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