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	hartrees
Energy at 0K	-575.213921
Energy at 298.15K	-575.217606
HF Energy	-575.213921
Nuclear repulsion energy	105.132361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3009	9.50
2	A'	3019	2908	32.78
3	A'	1503	1447	13.62
4	A'	1451	1397	1.59
5	A'	1197	1152	18.54
6	A'	1023	985	32.65
7	A'	660	636	3.67
8	A'	363	349	3.96
9	A"	3097	2982	37.37
10	A"	1451	1398	9.31
11	A"	1171	1128	0.44
12	A"	265	255	4.23

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.812	0.000
Cl2	-0.808	-0.714	0.000
C3	1.407	0.630	0.000
H4	1.797	1.651	0.000
H5	1.750	0.105	0.897
H6	1.750	0.105	-0.897

	O1	Cl2	C3	H4	H5	H6
O1		1.7260	1.4183	1.9831	2.0898	2.0898
Cl2	1.7260		2.5903	3.5179	2.8317	2.8317
C3	1.4183	2.5903		1.0932	1.0948	1.0948
H4	1.9831	3.5179	1.0932		1.7884	1.7884
H5	2.0898	2.8317	1.0948	1.7884		1.7947
H6	2.0898	2.8317	1.0948	1.7884	1.7947

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	103.536	O1	C3	H5	111.867
O1	C3	H6	111.867	Cl2	O1	C3	110.553
H4	C3	H5	109.637	H4	C3	H6	109.637
H5	C3	H6	110.094

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

using model chemistry: B3PW91/6-311G**

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	-0.387
2	Cl	0.107
3	C	-0.133
4	H	0.144
5	H	0.134
6	H	0.134

	x	y	z	Total
	1.981	-0.187	0.000	1.990
CHELPG
AIM
ESP

	x	y	z
x	4.645	1.424	0.000
y	1.424	4.346	0.000
z	0.000	0.000	2.767

<r²>	68.050
(<r²>)^1/2	8.249

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

using model chemistry: B3PW91/6-311G**

States and conformations

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