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	hartrees
Energy at 0K	-574.933769
Energy at 298.15K	-574.937403
HF Energy	-574.933769
Nuclear repulsion energy	104.942371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3047	3016	8.55
2	A'	2943	2912	30.15
3	A'	1460	1445	11.34
4	A'	1398	1383	2.26
5	A'	1158	1146	14.29
6	A'	982	972	23.12
7	A'	656	650	2.75
8	A'	356	352	4.14
9	A"	3021	2990	31.07
10	A"	1400	1386	7.06
11	A"	1134	1122	0.54
12	A"	253	250	2.57

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.815	0.000
Cl2	-0.812	-0.707	0.000
C3	1.412	0.615	0.000
H4	1.813	1.643	0.000
H5	1.757	0.083	0.904
H6	1.757	0.083	-0.904

	O1	Cl2	C3	H4	H5	H6
O1		1.7251	1.4258	1.9936	2.1073	2.1073
Cl2	1.7251		2.5870	3.5236	2.8355	2.8355
C3	1.4258	2.5870		1.1037	1.1046	1.1046
H4	1.9936	3.5236	1.1037		1.8043	1.8043
H5	2.1073	2.8355	1.1046	1.8043		1.8081
H6	2.1073	2.8355	1.1046	1.8043	1.8081

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	103.289	O1	C3	H5	112.156
O1	C3	H6	112.156	Cl2	O1	C3	110.016
H4	C3	H5	109.584	H4	C3	H6	109.584
H5	C3	H6	109.860

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.212
2	Cl	0.018
3	C	-0.249
4	H	0.158
5	H	0.143
6	H	0.143

	x	y	z	Total
	1.770	0.066	0.000	1.771
CHELPG
AIM
ESP

	x	y	z
x	5.080	1.280	0.000
y	1.280	4.629	0.000
z	0.000	0.000	3.408

<r²>	67.892
(<r²>)^1/2	8.240

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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