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	hartrees
Energy at 0K	-573.962133
Energy at 298.15K	-573.965937
HF Energy	-573.962133
Nuclear repulsion energy	107.990519

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3266	2954	17.28
2	A'	3172	2869	44.12
3	A'	1626	1471	11.18
4	A'	1590	1438	7.89
5	A'	1311	1186	9.42
6	A'	1155	1045	99.41
7	A'	803	726	7.94
8	A'	403	364	2.30
9	A"	3242	2932	36.19
10	A"	1600	1448	8.56
11	A"	1278	1156	3.27
12	A"	249	225	2.17

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.763	0.000
Cl2	-0.803	-0.674	0.000
C3	1.399	0.601	0.000
H4	1.800	1.604	0.000
H5	1.726	0.073	0.886
H6	1.726	0.073	-0.886

	O1	Cl2	C3	H4	H5	H6
O1		1.6462	1.4081	1.9866	2.0593	2.0593
Cl2	1.6462		2.5438	3.4586	2.7814	2.7814
C3	1.4081	2.5438		1.0802	1.0821	1.0821
H4	1.9866	3.4586	1.0802		1.7704	1.7704
H5	2.0593	2.7814	1.0821	1.7704		1.7722
H6	2.0593	2.7814	1.0821	1.7704	1.7722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	105.187	O1	C3	H5	110.892
O1	C3	H6	110.892	Cl2	O1	C3	112.554
H4	C3	H5	109.917	H4	C3	H6	109.917
H5	C3	H6	109.940

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

using model chemistry: HF/daug-cc-pVTZ

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	-0.721
2	Cl	-0.047
3	C	-1.168
4	H	0.679
5	H	0.629
6	H	0.629

	x	y	z	Total
	1.865	-0.090	0.000	1.867
CHELPG
AIM
ESP

	x	y	z
x	5.425	1.013	0.000
y	1.013	5.088	0.000
z	0.000	0.000	4.090

<r²>	65.692
(<r²>)^1/2	8.105

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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