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	hartrees
Energy at 0K	-575.209847
Energy at 298.15K	-575.213537
HF Energy	-575.209847
Nuclear repulsion energy	105.204650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3014	11.89
2	A'	3026	2913	36.52
3	A'	1522	1466	13.29
4	A'	1465	1410	1.58
5	A'	1208	1163	17.57
6	A'	1029	991	34.91
7	A'	660	636	3.70
8	A'	364	350	3.96
9	A"	3104	2988	43.34
10	A"	1472	1417	9.75
11	A"	1183	1139	0.50
12	A"	269	259	4.32

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.812	0.000
Cl2	-0.807	-0.713	0.000
C3	1.405	0.629	0.000
H4	1.795	1.650	0.000
H5	1.746	0.104	0.897
H6	1.746	0.104	-0.897

	O1	Cl2	C3	H4	H5	H6
O1		1.7259	1.4166	1.9810	2.0872	2.0872
Cl2	1.7259		2.5872	3.5151	2.8269	2.8269
C3	1.4166	2.5872		1.0929	1.0944	1.0944
H4	1.9810	3.5151	1.0929		1.7883	1.7883
H5	2.0872	2.8269	1.0944	1.7883		1.7944
H6	2.0872	2.8269	1.0944	1.7883	1.7944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	103.502	O1	C3	H5	111.810
O1	C3	H6	111.810	Cl2	O1	C3	110.444
H4	C3	H5	109.690	H4	C3	H6	109.690
H5	C3	H6	110.134

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

using model chemistry: B3PW91/6-311G*

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	-0.372
2	Cl	0.109
3	C	-0.437
4	H	0.241
5	H	0.229
6	H	0.229

	x	y	z	Total
	1.987	-0.187	0.000	1.995
CHELPG
AIM
ESP

	x	y	z
x	4.559	1.417	0.000
y	1.417	4.310	0.000
z	0.000	0.000	2.730

<r²>	67.966
(<r²>)^1/2	8.244

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

using model chemistry: B3PW91/6-311G*

States and conformations

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