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	hartrees
Energy at 0K	-575.076655
Energy at 298.15K	-575.071825
HF Energy	-575.270282
Nuclear repulsion energy	105.473370

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	3005	9.67
2	A'	3017	2911	30.93
3	A'	1509	1456	11.10
4	A'	1455	1404	4.46
5	A'	1198	1156	12.87
6	A'	1017	981	36.22
7	A'	678	654	3.21
8	A'	369	356	3.31
9	A"	3093	2985	31.20
10	A"	1460	1409	6.53
11	A"	1174	1133	1.10
12	A"	249	241	2.41

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.803	0.000
Cl2	-0.810	-0.703	0.000
C3	1.411	0.618	0.000
H4	1.809	1.638	0.000
H5	1.751	0.088	0.897
H6	1.751	0.088	-0.897

	O1	Cl2	C3	H4	H5	H6
O1		1.7106	1.4232	1.9923	2.0936	2.0936
Cl2	1.7106		2.5846	3.5131	2.8273	2.8273
C3	1.4232	2.5846		1.0948	1.0957	1.0957
H4	1.9923	3.5131	1.0948		1.7913	1.7913
H5	2.0936	2.8273	1.0957	1.7913		1.7934
H6	2.0936	2.8273	1.0957	1.7913	1.7934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	104.067	O1	C3	H5	111.889
O1	C3	H6	111.889	Cl2	O1	C3	111.522
H4	C3	H5	109.590	H4	C3	H6	109.590
H5	C3	H6	109.661

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

using model chemistry: G4

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	-0.238
2	Cl	0.028
3	C	-0.206
4	H	0.148
5	H	0.134
6	H	0.134

	x	y	z	Total
	1.796	-0.012	0.000	1.797
CHELPG
AIM
ESP

<r²>	67.516
(<r²>)^1/2	8.217

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

using model chemistry: G4

States and conformations

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