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	hartrees
Energy at 0K	-575.165198
Energy at 298.15K	-575.168937
HF Energy	-575.165198
Nuclear repulsion energy	106.231837

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3014	8.63
2	A'	3079	2915	28.45
3	A'	1542	1461	10.05
4	A'	1487	1408	5.03
5	A'	1225	1160	14.59
6	A'	1091	1034	45.01
7	A'	738	698	3.99
8	A'	387	366	3.23
9	A"	3160	2993	30.57
10	A"	1500	1420	7.29
11	A"	1194	1131	1.32
12	A"	259	245	3.05

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.801	0.000
Cl2	-0.806	-0.690	0.000
C3	1.405	0.599	0.000
H4	1.821	1.609	0.000
H5	1.729	0.061	0.897
H6	1.729	0.061	-0.897

	O1	Cl2	C3	H4	H5	H6
O1		1.6954	1.4195	1.9921	2.0839	2.0839
Cl2	1.6954		2.5594	3.4913	2.7923	2.7923
C3	1.4195	2.5594		1.0928	1.0950	1.0950
H4	1.9921	3.4913	1.0928		1.7918	1.7918
H5	2.0839	2.7923	1.0950	1.7918		1.7939
H6	2.0839	2.7923	1.0950	1.7918	1.7939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	104.164	O1	C3	H5	111.296
O1	C3	H6	111.296	Cl2	O1	C3	110.189
H4	C3	H5	109.971	H4	C3	H6	109.971
H5	C3	H6	110.005

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

using model chemistry: M06-2X/6-31G*

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	-0.490
2	Cl	0.174
3	C	-0.228
4	H	0.194
5	H	0.175
6	H	0.175

	x	y	z	Total
	1.877	-0.257	0.000	1.895
CHELPG
AIM
ESP

	x	y	z
x	4.225	1.216	0.000
y	1.216	4.070	0.000
z	0.000	0.000	2.805

<r²>	66.678
(<r²>)^1/2	8.166

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

using model chemistry: M06-2X/6-31G*

States and conformations

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