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	hartrees
Energy at 0K	-575.276194
Energy at 298.15K	-575.279803
HF Energy	-575.276194
Nuclear repulsion energy	103.867046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3055	3011	13.15
2	A'	2958	2915	35.74
3	A'	1479	1458	11.89
4	A'	1422	1402	1.50
5	A'	1164	1148	15.04
6	A'	945	931	27.64
7	A'	611	602	3.02
8	A'	349	344	4.70
9	A"	3033	2989	43.56
10	A"	1420	1399	7.06
11	A"	1145	1128	0.38
12	A"	257	253	4.08

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.827	0.000
Cl2	-0.814	-0.729	0.000
C3	1.419	0.644	0.000
H4	1.801	1.672	0.000
H5	1.765	0.121	0.901
H6	1.765	0.121	-0.901

	O1	Cl2	C3	H4	H5	H6
O1		1.7560	1.4308	1.9891	2.1038	2.1038
Cl2	1.7560		2.6215	3.5499	2.8615	2.8615
C3	1.4308	2.6215		1.0968	1.0976	1.0976
H4	1.9891	3.5499	1.0968		1.7941	1.7941
H5	2.1038	2.8615	1.0976	1.7941		1.8015
H6	2.1038	2.8615	1.0976	1.7941	1.8015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	103.007	O1	C3	H5	111.955
O1	C3	H6	111.955	Cl2	O1	C3	110.280
H4	C3	H5	109.690	H4	C3	H6	109.690
H5	C3	H6	110.296

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

using model chemistry: B97D3/TZVP

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	-0.264
2	Cl	0.043
3	C	-0.151
4	H	0.134
5	H	0.119
6	H	0.119

	x	y	z	Total
	1.959	-0.157	0.000	1.965
CHELPG
AIM
ESP

	x	y	z
x	5.039	1.450	0.000
y	1.450	4.800	0.000
z	0.000	0.000	3.112

<r²>	69.268
(<r²>)^1/2	8.323

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

using model chemistry: B97D3/TZVP

States and conformations

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