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	hartrees
Energy at 0K	-575.071293
Energy at 298.15K	-575.075002
HF Energy	-575.071293
Nuclear repulsion energy	106.535215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3011	8.65
2	A'	3030	2912	33.93
3	A'	1504	1446	10.83
4	A'	1451	1395	2.04
5	A'	1202	1155	14.87
6	A'	1048	1007	41.14
7	A'	717	689	4.45
8	A'	373	359	3.04
9	A"	3106	2985	30.32
10	A"	1459	1402	9.23
11	A"	1174	1129	1.03
12	A"	249	239	2.51

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.796	0.000
Cl2	-0.805	-0.688	0.000
C3	1.401	0.599	0.000
H4	1.814	1.609	0.000
H5	1.732	0.066	0.894
H6	1.732	0.066	-0.894

	O1	Cl2	C3	H4	H5	H6
O1		1.6885	1.4149	1.9879	2.0817	2.0817
Cl2	1.6885		2.5544	3.4839	2.7940	2.7940
C3	1.4149	2.5544		1.0911	1.0927	1.0927
H4	1.9879	3.4839	1.0911		1.7855	1.7855
H5	2.0817	2.7940	1.0927	1.7855		1.7889
H6	2.0817	2.7940	1.0927	1.7855	1.7889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	104.244	O1	C3	H5	111.586
O1	C3	H6	111.586	Cl2	O1	C3	110.485
H4	C3	H5	109.697	H4	C3	H6	109.697
H5	C3	H6	109.885

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

using model chemistry: HSEh1PBE/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	-0.241
2	Cl	0.035
3	C	-0.062
4	H	0.107
5	H	0.080
6	H	0.080

	x	y	z	Total
	1.772	-0.089	0.000	1.774
CHELPG
AIM
ESP

	x	y	z
x	5.125	1.206	0.000
y	1.206	4.670	0.000
z	0.000	0.000	3.444

<r²>	66.542
(<r²>)^1/2	8.157

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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