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	hartrees
Energy at 0K	-572.374831
Energy at 298.15K	-572.378373
HF Energy	-572.374831
Nuclear repulsion energy	99.086430

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3022	3006	19.44
2	A'	2950	2934	12.95
3	A'	1537	1529	15.91
4	A'	1426	1418	4.30
5	A'	1118	1111	10.41
6	A'	874	869	8.19
7	A'	592	589	7.10
8	A'	321	319	6.91
9	A"	3027	3010	40.38
10	A"	1468	1460	9.46
11	A"	1110	1104	0.05
12	A"	259	258	4.10

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.902	0.000
Cl2	-0.841	-0.783	0.000
C3	1.470	0.678	0.000
H4	1.845	1.718	0.000
H5	1.819	0.156	0.905
H6	1.819	0.156	-0.905

	O1	Cl2	C3	H4	H5	H6
O1		1.8833	1.4866	2.0177	2.1646	2.1646
Cl2	1.8833		2.7344	3.6705	2.9634	2.9634
C3	1.4866	2.7344		1.1050	1.1020	1.1020
H4	2.0177	3.6705	1.1050		1.8049	1.8049
H5	2.1646	2.9634	1.1020	1.8049		1.8106
H6	2.1646	2.9634	1.1020	1.8049	1.8106

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	101.237	O1	C3	H5	112.641
O1	C3	H6	112.641	Cl2	O1	C3	107.894
H4	C3	H5	109.731	H4	C3	H6	109.731
H5	C3	H6	110.467

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

using model chemistry: BLYP/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	-0.323
2	Cl	0.030
3	C	-0.330
4	H	0.221
5	H	0.201
6	H	0.201

	x	y	z	Total
	2.348	0.208	0.000	2.358
CHELPG
AIM
ESP

	x	y	z
x	4.400	1.804	0.000
y	1.804	4.311	0.000
z	0.000	0.000	2.118

<r²>	74.267
(<r²>)^1/2	8.618

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

using model chemistry: BLYP/3-21G

States and conformations

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