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	hartrees
Energy at 0K	-575.006722
Energy at 298.15K	-575.010343
HF Energy	-575.006722
Nuclear repulsion energy	105.171572

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3043	3007	8.74
2	A'	2943	2908	33.43
3	A'	1456	1438	10.31
4	A'	1396	1380	1.21
5	A'	1152	1138	13.63
6	A'	972	960	28.63
7	A'	657	649	3.50
8	A'	354	350	3.82
9	A"	3017	2980	31.90
10	A"	1402	1385	8.71
11	A"	1129	1116	0.59
12	A"	246	243	2.69

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.793	0.000
Cl2	-0.813	-0.692	0.000
C3	1.414	0.607	0.000
H4	1.816	1.629	0.000
H5	1.758	0.075	0.901
H6	1.758	0.075	-0.901

	O1	Cl2	C3	H4	H5	H6
O1		1.6932	1.4267	1.9989	2.1017	2.1017
Cl2	1.6932		2.5782	3.5066	2.8298	2.8298
C3	1.4267	2.5782		1.0980	1.1008	1.1008
H4	1.9989	3.5066	1.0980		1.7968	1.7968
H5	2.1017	2.8298	1.1008	1.7968		1.8013
H6	2.1017	2.8298	1.1008	1.7968	1.8013

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	103.934	O1	C3	H5	111.867
O1	C3	H6	111.867	Cl2	O1	C3	111.169
H4	C3	H5	109.602	H4	C3	H6	109.602
H5	C3	H6	109.801

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.192
2	Cl	-0.004
3	C	-0.143
4	H	0.114
5	H	0.112
6	H	0.112

	x	y	z
x	5.519	1.297	0.000
y	1.297	4.992	0.000
z	0.000	0.000	3.653

<r²>	67.962
(<r²>)^1/2	8.244

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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