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	hartrees
Energy at 0K	-575.228539
Energy at 298.15K	-575.232248
HF Energy	-575.228539
Nuclear repulsion energy	105.799768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3010	9.99
2	A'	3065	2907	32.58
3	A'	1542	1463	11.45
4	A'	1483	1406	3.73
5	A'	1217	1155	15.14
6	A'	1061	1006	36.57
7	A'	702	666	3.64
8	A'	373	353	3.74
9	A"	3147	2984	35.17
10	A"	1496	1419	8.04
11	A"	1190	1129	0.76
12	A"	263	249	3.47

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.806	0.000
Cl2	-0.806	-0.701	0.000
C3	1.403	0.612	0.000
H4	1.803	1.630	0.000
H5	1.741	0.083	0.897
H6	1.741	0.083	-0.897

	O1	Cl2	C3	H4	H5	H6
O1		1.7088	1.4165	1.9822	2.0878	2.0878
Cl2	1.7088		2.5703	3.4984	2.8124	2.8124
C3	1.4165	2.5703		1.0930	1.0947	1.0947
H4	1.9822	3.4984	1.0930		1.7887	1.7887
H5	2.0878	2.8124	1.0947	1.7887		1.7935
H6	2.0878	2.8124	1.0947	1.7887	1.7935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	103.597	O1	C3	H5	111.841
O1	C3	H6	111.841	Cl2	O1	C3	110.303
H4	C3	H5	109.689	H4	C3	H6	109.689
H5	C3	H6	109.994

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

using model chemistry: mPW1PW91/6-31G*

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	-0.464
2	Cl	0.159
3	C	-0.270
4	H	0.204
5	H	0.186
6	H	0.186

	x	y	z	Total
	1.900	-0.178	0.000	1.909
CHELPG
AIM
ESP

	x	y	z
x	4.278	1.261	0.000
y	1.261	4.117	0.000
z	0.000	0.000	2.770

<r²>	67.056
(<r²>)^1/2	8.189

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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