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	hartrees
Energy at 0K	-575.254762
Energy at 298.15K	-575.258460
HF Energy	-575.254762
Nuclear repulsion energy	105.574401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3011	9.63
2	A'	3031	2899	34.58
3	A'	1515	1449	13.87
4	A'	1463	1399	2.16
5	A'	1207	1154	17.22
6	A'	1048	1003	40.93
7	A'	687	657	3.77
8	A'	374	358	3.27
9	A"	3107	2972	38.83
10	A"	1464	1400	9.37
11	A"	1181	1130	0.74
12	A"	250	239	4.05

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.792	0.000
Cl2	-0.808	-0.696	0.000
C3	1.407	0.615	0.000
H4	1.802	1.632	0.000
H5	1.749	0.087	0.896
H6	1.749	0.087	-0.896

	O1	Cl2	C3	H4	H5	H6
O1		1.6928	1.4182	1.9882	2.0875	2.0875
Cl2	1.6928		2.5742	3.4972	2.8205	2.8205
C3	1.4182	2.5742		1.0906	1.0948	1.0948
H4	1.9882	3.4972	1.0906		1.7864	1.7864
H5	2.0875	2.8205	1.0948	1.7864		1.7926
H6	2.0875	2.8205	1.0948	1.7864	1.7926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	104.069	O1	C3	H5	111.692
O1	C3	H6	111.692	Cl2	O1	C3	111.373
H4	C3	H5	109.659	H4	C3	H6	109.659
H5	C3	H6	109.907

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

using model chemistry: wB97X-D/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	-0.389
2	Cl	0.112
3	C	-0.123
4	H	0.142
5	H	0.129
6	H	0.129

	x	y	z	Total
	1.969	-0.237	0.000	1.984
CHELPG
AIM
ESP

	x	y	z
x	4.528	1.369	0.000
y	1.369	4.279	0.000
z	0.000	0.000	2.761

<r²>	67.620
(<r²>)^1/2	8.223

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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