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	hartrees
Energy at 0K	-575.127154
Energy at 298.15K
HF Energy	-574.909274
Nuclear repulsion energy	105.870204

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'	3146	3006	9.27	100.13	0.60	0.75
2	A'	3048	2912	33.76	156.43	0.01	0.02
3	A'	1526	1458	9.81	7.21	0.74	0.85
4	A'	1468	1403	3.95	3.14	0.57	0.73
5	A'	1204	1150	9.90	2.38	0.24	0.39
6	A'	1026	981	45.42	4.81	0.52	0.68
7	A'	689	659	3.99	19.53	0.28	0.44
8	A'	370	354	2.86	3.02	0.35	0.51
9	A"	3121	2982	30.24	50.96	0.75	0.86
10	A"	1483	1417	7.77	9.61	0.75	0.86
11	A"	1181	1128	1.35	2.02	0.75	0.86
12	A"	249	238	2.42	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.806	0.000
Cl2	-0.809	-0.694	0.000
C3	1.410	0.602	0.000
H4	1.823	1.607	0.000
H5	1.734	0.068	0.892
H6	1.734	0.068	-0.892

	O1	Cl2	C3	H4	H5	H6
O1		1.7048	1.4251	1.9915	2.0850	2.0850
Cl2	1.7048		2.5702	3.4967	2.8007	2.8007
C3	1.4251	2.5702		1.0870	1.0885	1.0885
H4	1.9915	3.4967	1.0870		1.7812	1.7812
H5	2.0850	2.8007	1.0885	1.7812		1.7833
H6	2.0850	2.8007	1.0885	1.7812	1.7833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	104.077	O1	C3	H5	111.388
O1	C3	H6	111.388	Cl2	O1	C3	110.088
H4	C3	H5	109.920	H4	C3	H6	109.920
H5	C3	H6	110.001

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

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	-0.257
2	Cl	0.043
3	C	-0.081
4	H	0.116
5	H	0.089
6	H	0.089

	x	y	z	Total
	1.781	-0.149	0.000	1.787
CHELPG
AIM
ESP

	x	y	z
x	5.095	1.210	0.002
y	1.210	4.676	-0.001
z	0.002	-0.001	3.404

<r²>	67.227
(<r²>)^1/2	8.199

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

States and conformations

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