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	hartrees
Energy at 0K	-568.417979
Energy at 298.15K	-568.421509
HF Energy	-568.417979
Nuclear repulsion energy	100.793165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3362	3072	6.14
2	A'	3176	2902	2.74
3	A'	1611	1472	10.34
4	A'	1502	1372	4.99
5	A'	1196	1093	3.55
6	A'	1033	944	2.25
7	A'	747	682	5.69
8	A'	356	325	4.73
9	A"	3336	3048	4.54
10	A"	1565	1429	6.26
11	A"	1131	1034	0.10
12	A"	252	230	0.94

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.899	0.000
Cl2	-0.838	-0.731	0.000
C3	1.459	0.593	0.000
H4	1.933	1.602	0.000
H5	1.779	0.034	0.911
H6	1.779	0.034	-0.911

	O1	Cl2	C3	H4	H5	H6
O1		1.8321	1.4903	2.0566	2.1775	2.1775
Cl2	1.8321		2.6505	3.6214	2.8740	2.8740
C3	1.4903	2.6505		1.1145	1.1158	1.1158
H4	2.0566	3.6214	1.1145		1.8198	1.8198
H5	2.1775	2.8740	1.1158	1.8198		1.8219
H6	2.1775	2.8740	1.1158	1.8198	1.8219

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	103.339	O1	C3	H5	112.557
O1	C3	H6	112.557	Cl2	O1	C3	105.370
H4	C3	H5	109.361	H4	C3	H6	109.361
H5	C3	H6	109.452

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

using model chemistry: PBEPBE/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	-0.061
2	Cl	-0.087
3	C	-0.153
4	H	0.105
5	H	0.098
6	H	0.098

	x	y	z	Total
	2.019	0.629	0.000	2.115
CHELPG
AIM
ESP

	x	y	z
x	2.560	1.191	0.000
y	1.191	2.458	0.000
z	0.000	0.000	0.916

<r²>	70.558
(<r²>)^1/2	8.400

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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