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	hartrees
Energy at 0K	-575.238513
Energy at 298.15K	-575.242209
HF Energy	-575.238513
Nuclear repulsion energy	105.713833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3016	7.68
2	A'	3055	2908	35.31
3	A'	1516	1443	12.64
4	A'	1462	1391	1.77
5	A'	1204	1146	16.85
6	A'	1047	997	37.74
7	A'	700	666	4.25
8	A'	369	351	3.68
9	A"	3143	2991	29.73
10	A"	1472	1401	10.06
11	A"	1177	1120	0.89
12	A"	255	242	3.83

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.802	0.000
Cl2	-0.808	-0.702	0.000
C3	1.408	0.618	0.000
H4	1.801	1.637	0.000
H5	1.744	0.091	0.898
H6	1.744	0.091	-0.898

	O1	Cl2	C3	H4	H5	H6
O1		1.7073	1.4195	1.9856	2.0862	2.0862
Cl2	1.7073		2.5791	3.5044	2.8189	2.8189
C3	1.4195	2.5791		1.0924	1.0940	1.0940
H4	1.9856	3.5044	1.0924		1.7888	1.7888
H5	2.0862	2.8189	1.0940	1.7888		1.7951
H6	2.0862	2.8189	1.0940	1.7888	1.7951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	103.700	O1	C3	H5	111.546
O1	C3	H6	111.546	Cl2	O1	C3	110.810
H4	C3	H5	109.800	H4	C3	H6	109.800
H5	C3	H6	110.258

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.318
2	Cl	0.089
3	C	-0.295
4	H	0.181
5	H	0.171
6	H	0.171

	x	y	z	Total
	1.989	-0.188	0.000	1.998
CHELPG
AIM
ESP

	x	y	z
x	4.866	1.231	0.000
y	1.231	4.741	0.000
z	0.000	0.000	3.426

<r²>	67.520
(<r²>)^1/2	8.217

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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