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	hartrees
Energy at 0K	-575.287798
Energy at 298.15K	-575.291475
HF Energy	-575.287798
Nuclear repulsion energy	106.528883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3012	8.13
2	A'	3038	2906	35.32
3	A'	1514	1448	11.29
4	A'	1461	1397	2.36
5	A'	1205	1153	12.74
6	A'	1051	1005	49.22
7	A'	718	686	4.90
8	A'	377	361	2.80
9	A"	3113	2978	27.36
10	A"	1469	1405	10.30
11	A"	1177	1126	1.35
12	A"	220	211	2.14

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.786	0.000
Cl2	-0.807	-0.684	0.000
C3	1.405	0.600	0.000
H4	1.813	1.609	0.000
H5	1.737	0.068	0.894
H6	1.737	0.068	-0.894

	O1	Cl2	C3	H4	H5	H6
O1		1.6773	1.4173	1.9909	2.0814	2.0814
Cl2	1.6773		2.5575	3.4818	2.7996	2.7996
C3	1.4173	2.5575		1.0888	1.0917	1.0917
H4	1.9909	3.4818	1.0888		1.7830	1.7830
H5	2.0814	2.7996	1.0917	1.7830		1.7879
H6	2.0814	2.7996	1.0917	1.7830	1.7879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	104.440	O1	C3	H5	111.450
O1	C3	H6	111.450	Cl2	O1	C3	111.193
H4	C3	H5	109.712	H4	C3	H6	109.712
H5	C3	H6	109.937

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-0.455
2	Cl	0.071
3	C	-0.503
4	H	0.275
5	H	0.306
6	H	0.306

	x	y	z	Total
	1.794	-0.040	0.000	1.794
CHELPG
AIM
ESP

	x	y	z
x	5.861	1.040	0.000
y	1.040	5.421	0.000
z	0.000	0.000	4.396

<r²>	66.697
(<r²>)^1/2	8.167

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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