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	hartrees
Energy at 0K	-573.818447
Energy at 298.15K	-573.822117
HF Energy	-573.818447
Nuclear repulsion energy	102.610510

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3356	3021	16.07
2	A'	3237	2915	48.76
3	A'	1649	1484	14.62
4	A'	1586	1428	10.75
5	A'	1278	1151	18.37
6	A'	1078	970	72.46
7	A'	683	615	17.64
8	A'	364	328	2.46
9	A"	3345	3012	50.74
10	A"	1623	1462	13.63
11	A"	1258	1132	1.43
12	A"	228	205	4.81

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.820	0.000
Cl2	-0.825	-0.754	0.000
C3	1.445	0.695	0.000
H4	1.789	1.718	0.000
H5	1.783	0.182	0.888
H6	1.783	0.182	-0.888

	O1	Cl2	C3	H4	H5	H6
O1		1.7774	1.4503	2.0017	2.0915	2.0915
Cl2	1.7774		2.6930	3.5979	2.9093	2.9093
C3	1.4503	2.6930		1.0794	1.0801	1.0801
H4	2.0017	3.5979	1.0794		1.7747	1.7747
H5	2.0915	2.9093	1.0801	1.7747		1.7769
H6	2.0915	2.9093	1.0801	1.7747	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	103.635	O1	C3	H5	110.634
O1	C3	H6	110.634	Cl2	O1	C3	112.702
H4	C3	H5	110.531	H4	C3	H6	110.531
H5	C3	H6	110.681

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

using model chemistry: HF/SDD

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	-0.488
2	Cl	0.143
3	C	-0.281
4	H	0.216
5	H	0.205
6	H	0.205

	x	y	z	Total
	2.659	-0.397	0.000	2.689
CHELPG
AIM
ESP

	x	y	z
x	3.963	1.930	0.000
y	1.930	4.650	0.000
z	0.000	0.000	1.979

<r²>	71.223
(<r²>)^1/2	8.439

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

using model chemistry: HF/SDD

States and conformations

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