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	hartrees
Energy at 0K	-572.531514
Energy at 298.15K	-572.535165
HF Energy	-572.531514
Nuclear repulsion energy	103.711311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3029	7.25
2	A'	3071	2933	17.05
3	A'	1572	1501	12.61
4	A'	1481	1414	2.99
5	A'	1174	1121	7.56
6	A'	979	935	21.65
7	A'	670	640	6.79
8	A'	356	340	4.44
9	A"	3154	3012	27.71
10	A"	1528	1459	12.95
11	A"	1154	1102	0.01
12	A"	252	241	3.70

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.831	0.000
Cl2	-0.829	-0.703	0.000
C3	1.449	0.595	0.000
H4	1.858	1.607	0.000
H5	1.770	0.060	0.895
H6	1.770	0.060	-0.895

	O1	Cl2	C3	H4	H5	H6
O1		1.7434	1.4680	2.0134	2.1283	2.1283
Cl2	1.7434		2.6219	3.5431	2.8530	2.8530
C3	1.4680	2.6219		1.0910	1.0914	1.0914
H4	2.0134	3.5431	1.0910		1.7894	1.7894
H5	2.1283	2.8530	1.0914	1.7894		1.7905
H6	2.1283	2.8530	1.0914	1.7894	1.7905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	102.774	O1	C3	H5	111.669
O1	C3	H6	111.669	Cl2	O1	C3	109.160
H4	C3	H5	110.145	H4	C3	H6	110.145
H5	C3	H6	110.221

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

using model chemistry: B1B95/3-21G*

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	-0.410
2	Cl	0.093
3	C	-0.385
4	H	0.249
5	H	0.226
6	H	0.226

	x	y	z	Total
	2.237	-0.200	0.000	2.246
CHELPG
AIM
ESP

	x	y	z
x	4.195	1.343	0.000
y	1.343	3.907	0.000
z	0.000	0.000	2.431

<r²>	69.016
(<r²>)^1/2	8.308

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

using model chemistry: B1B95/3-21G*

States and conformations

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