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	hartrees
Energy at 0K	-568.683796
Energy at 298.15K	-568.687389
HF Energy	-568.683796
Nuclear repulsion energy	101.815562

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3459	3062	4.76
2	A'	3274	2898	1.26
3	A'	1651	1461	9.72
4	A'	1551	1373	6.28
5	A'	1238	1095	3.72
6	A'	1094	968	2.35
7	A'	787	697	7.68
8	A'	374	331	4.48
9	A"	3444	3048	1.90
10	A"	1613	1428	6.58
11	A"	1169	1034	0.34
12	A"	252	223	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.884	0.000
Cl2	-0.832	-0.720	0.000
C3	1.449	0.586	0.000
H4	1.925	1.586	0.000
H5	1.763	0.030	0.905
H6	1.763	0.030	-0.905

	O1	Cl2	C3	H4	H5	H6
O1		1.8072	1.4792	2.0484	2.1584	2.1584
Cl2	1.8072		2.6281	3.5938	2.8487	2.8487
C3	1.4792	2.6281		1.1075	1.1081	1.1081
H4	2.0484	3.5938	1.1075		1.8079	1.8079
H5	2.1584	2.8487	1.1081	1.8079		1.8106
H6	2.1584	2.8487	1.1081	1.8079	1.8106

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	103.801	O1	C3	H5	112.278
O1	C3	H6	112.278	Cl2	O1	C3	105.768
H4	C3	H5	109.368	H4	C3	H6	109.368
H5	C3	H6	109.559

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

using model chemistry: B3PW91/STO-3G

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	-0.076
2	Cl	-0.085
3	C	-0.144
4	H	0.106
5	H	0.100
6	H	0.100

	x	y	z	Total
	2.103	0.601	0.000	2.188
CHELPG
AIM
ESP

	x	y	z
x	2.484	1.184	0.000
y	1.184	2.425	0.000
z	0.000	0.000	0.908

<r²>	69.526
(<r²>)^1/2	8.338

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

using model chemistry: B3PW91/STO-3G

States and conformations

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