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	hartrees
Energy at 0K	-573.461114
Energy at 298.15K	-573.464717
HF Energy	-573.461114
Nuclear repulsion energy	101.256509

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3068	3006	17.45
2	A'	2961	2901	12.27
3	A'	1490	1460	17.46
4	A'	1405	1376	1.28
5	A'	1137	1114	15.50
6	A'	977	957	15.14
7	A'	628	616	6.79
8	A'	333	326	8.80
9	A"	3061	2999	30.01
10	A"	1406	1378	19.39
11	A"	1132	1109	0.05
12	A"	265	260	6.32

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.872	0.000
Cl2	-0.817	-0.778	0.000
C3	1.421	0.694	0.000
H4	1.783	1.739	0.000
H5	1.787	0.178	0.906
H6	1.787	0.178	-0.906

	O1	Cl2	C3	H4	H5	H6
O1		1.8413	1.4318	1.9828	2.1203	2.1203
Cl2	1.8413		2.6781	3.6188	2.9181	2.9181
C3	1.4318	2.6781		1.1063	1.1048	1.1048
H4	1.9828	3.6188	1.1063		1.8045	1.8045
H5	2.1203	2.9181	1.1048	1.8045		1.8118
H6	2.1203	2.9181	1.1048	1.8045	1.8118

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	101.974	O1	C3	H5	112.779
O1	C3	H6	112.779	Cl2	O1	C3	109.175
H4	C3	H5	109.395	H4	C3	H6	109.395
H5	C3	H6	110.167

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

using model chemistry: LSDA/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	-0.425
2	Cl	0.114
3	C	-0.302
4	H	0.222
5	H	0.195
6	H	0.195

	x	y	z	Total
	2.369	-0.024	0.000	2.369
CHELPG
AIM
ESP

	x	y	z
x	4.557	1.765	0.000
y	1.765	4.565	0.000
z	0.000	0.000	2.400

<r²>	71.957
(<r²>)^1/2	8.483

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

using model chemistry: LSDA/6-31G

States and conformations

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