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	hartrees
Energy at 0K	-574.988383
Energy at 298.15K	-574.992093
HF Energy	-574.988383
Nuclear repulsion energy	105.770138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3014	9.42
2	A'	3046	2907	32.42
3	A'	1521	1451	11.48
4	A'	1463	1396	3.33
5	A'	1207	1152	16.64
6	A'	1056	1007	34.38
7	A'	699	667	3.60
8	A'	373	356	3.82
9	A"	3131	2988	33.89
10	A"	1471	1404	8.21
11	A"	1180	1126	0.66
12	A"	262	250	3.42

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	1.805	1.629	0.000
H5	1.744	0.083	0.897
H6	1.744	0.083	-0.897

	O1	Cl2	C3	H4	H5	H6
O1		1.7093	1.4164	1.9841	2.0898	2.0898
Cl2	1.7093		2.5703	3.5003	2.8144	2.8144
C3	1.4164	2.5703		1.0939	1.0957	1.0957
H4	1.9841	3.5003	1.0939		1.7890	1.7890
H5	2.0898	2.8144	1.0957	1.7890		1.7935
H6	2.0898	2.8144	1.0957	1.7890	1.7935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	103.700	O1	C3	H5	111.964
O1	C3	H6	111.964	Cl2	O1	C3	110.280
H4	C3	H5	109.585	H4	C3	H6	109.585
H5	C3	H6	109.857

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	-0.469
2	Cl	0.158
3	C	-0.139
4	H	0.162
5	H	0.144
6	H	0.144

	x	y	z	Total
	1.887	-0.173	0.000	1.895
CHELPG
AIM
ESP

	x	y	z
x	4.355	1.270	0.000
y	1.270	4.161	0.000
z	0.000	0.000	2.816

<r²>	67.120
(<r²>)^1/2	8.193

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)