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	hartrees
Energy at 0K	-574.975386
Energy at 298.15K
HF Energy	-574.822351
Nuclear repulsion energy	104.996665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3183	3020	10.51	104.32	0.62	0.76
2	A'	3075	2917	31.20	122.91	0.01	0.02
3	A'	1557	1477	10.44	14.14	0.75	0.86
4	A'	1495	1418	6.66	9.81	0.60	0.75
5	A'	1216	1154	10.09	4.46	0.40	0.57
6	A'	1036	982	40.53	5.63	0.50	0.66
7	A'	674	640	3.10	23.47	0.32	0.49
8	A'	370	351	3.55	3.49	0.33	0.49
9	A"	3156	2994	35.32	50.61	0.75	0.86
10	A"	1514	1436	6.31	20.88	0.75	0.86
11	A"	1193	1132	1.04	6.07	0.75	0.86
12	A"	264	250	3.25	0.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.817	0.000
Cl2	-0.811	-0.707	0.000
C3	1.415	0.616	0.000
H4	1.815	1.632	0.000
H5	1.746	0.084	0.896
H6	1.746	0.084	-0.896

	O1	Cl2	C3	H4	H5	H6
O1		1.7268	1.4289	1.9898	2.0950	2.0950
Cl2	1.7268		2.5898	3.5173	2.8230	2.8230
C3	1.4289	2.5898		1.0919	1.0937	1.0937
H4	1.9898	3.5173	1.0919		1.7900	1.7900
H5	2.0950	2.8230	1.0937	1.7900		1.7923
H6	2.0950	2.8230	1.0937	1.7900	1.7923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	103.443	O1	C3	H5	111.612
O1	C3	H6	111.612	Cl2	O1	C3	109.950
H4	C3	H5	109.974	H4	C3	H6	109.974
H5	C3	H6	110.046

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

using model chemistry: B2PLYP=FULLultrafine/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	-0.467
2	Cl	0.155
3	C	-0.208
4	H	0.185
5	H	0.168
6	H	0.168

	x	y	z	Total
	1.898	-0.233	0.000	1.912
CHELPG
AIM
ESP

	x	y	z
x	4.269	1.271	0.001
y	1.271	4.140	-0.001
z	0.001	-0.001	2.745

<r²>	67.924
(<r²>)^1/2	8.242

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

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