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	hartrees
Energy at 0K	-575.295462
Energy at 298.15K
HF Energy	-575.295462
Nuclear repulsion energy	104.795333

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'	3056	3056	10.76	117.80	0.58	0.73
2	A'	2961	2961	37.39	207.20	0.01	0.02
3	A'	1475	1475	10.77	4.17	0.75	0.86
4	A'	1417	1417	2.35	3.14	0.52	0.68
5	A'	1163	1163	13.55	2.28	0.15	0.26
6	A'	950	950	31.78	7.74	0.50	0.67
7	A'	640	640	3.48	20.46	0.27	0.42
8	A'	357	357	3.87	6.55	0.24	0.39
9	A"	3034	3034	34.58	57.41	0.75	0.86
10	A"	1425	1425	8.17	7.03	0.75	0.86
11	A"	1141	1141	1.08	0.77	0.75	0.86
12	A"	247	247	2.40	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.813	0.000
Cl2	-0.814	-0.709	0.000
C3	1.420	0.622	0.000
H4	1.813	1.644	0.000
H5	1.754	0.092	0.900
H6	1.754	0.092	-0.900

	O1	Cl2	C3	H4	H5	H6
O1		1.7265	1.4327	1.9940	2.0992	2.0992
Cl2	1.7265		2.6005	3.5268	2.8371	2.8371
C3	1.4327	2.6005		1.0952	1.0961	1.0961
H4	1.9940	3.5268	1.0952		1.7946	1.7946
H5	2.0992	2.8371	1.0961	1.7946		1.7992
H6	2.0992	2.8371	1.0961	1.7946	1.7992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	103.335	O1	C3	H5	111.525
O1	C3	H6	111.525	Cl2	O1	C3	110.458
H4	C3	H5	109.966	H4	C3	H6	109.966
H5	C3	H6	110.319

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

using model chemistry: B97D3/daug-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	-0.601
2	Cl	-0.173
3	C	-0.298
4	H	0.373
5	H	0.349
6	H	0.349

	x	y	z	Total
	1.818	0.051	0.000	1.819
CHELPG
AIM
ESP

	x	y	z
x	6.360	1.180	0.000
y	1.180	5.778	0.000
z	0.000	0.000	4.643

<r²>	68.426
(<r²>)^1/2	8.272

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

using model chemistry: B97D3/daug-cc-pVTZ

States and conformations

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