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	hartrees
Energy at 0K	-575.159251
Energy at 298.15K
HF Energy	-574.914059
Nuclear repulsion energy	106.092458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3148	7.35
2	A'	3049	3049	33.38
3	A'	1523	1523	10.12
4	A'	1467	1467	3.52
5	A'	1203	1203	9.31
6	A'	1019	1019	49.93
7	A'	691	691	4.93
8	A'	369	369	2.93
9	A"	3122	3122	24.61
10	A"	1487	1487	9.05
11	A"	1179	1179	1.46
12	A"	244	244	2.05

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.800	0.000
Cl2	-0.810	-0.689	0.000
C3	1.413	0.597	0.000
H4	1.826	1.603	0.000
H5	1.731	0.062	0.893
H6	1.731	0.062	-0.893

	O1	Cl2	C3	H4	H5	H6
O1		1.6954	1.4280	1.9942	2.0835	2.0835
Cl2	1.6954		2.5685	3.4926	2.7963	2.7963
C3	1.4280	2.5685		1.0870	1.0886	1.0886
H4	1.9942	3.4926	1.0870		1.7838	1.7838
H5	2.0835	2.7963	1.0886	1.7838		1.7857
H6	2.0835	2.7963	1.0886	1.7838	1.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	104.092	O1	C3	H5	111.055
O1	C3	H6	111.055	Cl2	O1	C3	110.348
H4	C3	H5	110.144	H4	C3	H6	110.144
H5	C3	H6	110.205

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pV(T+d)Z

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	-0.420
2	Cl	0.052
3	C	-0.543
4	H	0.306
5	H	0.303
6	H	0.303

	x	y	z	Total
	1.820	-0.073	0.000	1.821
CHELPG
AIM
ESP

	x	y	z
x	5.954	1.082	0.000
y	1.082	5.482	0.000
z	0.000	0.000	4.381

<r²>	67.207
(<r²>)^1/2	8.198

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pV(T+d)Z

States and conformations

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