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	hartrees
Energy at 0K	-574.932485
Energy at 298.15K	-574.936105
HF Energy	-574.932485
Nuclear repulsion energy	101.225976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3038	12.15
2	A'	3068	2935	15.11
3	A'	1550	1482	15.56
4	A'	1473	1409	1.05
5	A'	1181	1130	14.47
6	A'	977	935	17.88
7	A'	643	615	6.10
8	A'	342	327	5.90
9	A"	3176	3038	29.50
10	A"	1494	1429	14.48
11	A"	1167	1117	0.11
12	A"	252	241	4.95

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.863	0.000
Cl2	-0.824	-0.772	0.000
C3	1.439	0.692	0.000
H4	1.797	1.726	0.000
H5	1.787	0.176	0.899
H6	1.787	0.176	-0.899

	O1	Cl2	C3	H4	H5	H6
O1		1.8311	1.4493	1.9937	2.1148	2.1148
Cl2	1.8311		2.6954	3.6210	2.9196	2.9196
C3	1.4493	2.6954		1.0944	1.0928	1.0928
H4	1.9937	3.6210	1.0944		1.7914	1.7914
H5	2.1148	2.9196	1.0928	1.7914		1.7971
H6	2.1148	2.9196	1.0928	1.7914	1.7971

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	102.316	O1	C3	H5	111.825
O1	C3	H6	111.825	Cl2	O1	C3	109.961
H4	C3	H5	109.982	H4	C3	H6	109.982
H5	C3	H6	110.619

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

using model chemistry: HSEh1PBE/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	-0.471
2	Cl	0.125
3	C	-0.250
4	H	0.213
5	H	0.191
6	H	0.191

	x	y	z	Total
	2.459	-0.105	0.000	2.461
CHELPG
AIM
ESP

	x	y	z
x	4.336	1.755	0.000
y	1.755	4.530	0.000
z	0.000	0.000	2.289

<r²>	72.123
(<r²>)^1/2	8.493

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

using model chemistry: HSEh1PBE/6-31G

States and conformations

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