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	hartrees
Energy at 0K	-575.006702
Energy at 298.15K	-575.010329
HF Energy	-575.006702
Nuclear repulsion energy	104.879398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3035	3014	9.46
2	A'	2939	2919	33.31
3	A'	1457	1447	10.70
4	A'	1395	1385	1.43
5	A'	1152	1144	14.41
6	A'	971	964	25.82
7	A'	655	650	3.38
8	A'	353	350	3.98
9	A"	3011	2990	34.06
10	A"	1399	1389	8.46
11	A"	1129	1121	0.69
12	A"	248	246	2.73

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.816	0.000
Cl2	-0.812	-0.708	0.000
C3	1.414	0.616	0.000
H4	1.816	1.640	0.000
H5	1.754	0.085	0.902
H6	1.754	0.085	-0.902

	O1	Cl2	C3	H4	H5	H6
O1		1.7273	1.4278	1.9943	2.1036	2.1036
Cl2	1.7273		2.5902	3.5246	2.8333	2.8333
C3	1.4278	2.5902		1.1000	1.1010	1.1010
H4	1.9943	3.5246	1.1000		1.7991	1.7991
H5	2.1036	2.8333	1.1010	1.7991		1.8042
H6	2.1036	2.8333	1.1010	1.7991	1.8042

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	103.412	O1	C3	H5	111.931
O1	C3	H6	111.931	Cl2	O1	C3	110.001
H4	C3	H5	109.657	H4	C3	H6	109.657
H5	C3	H6	110.047

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

using model chemistry: PBEPBE/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	-0.225
2	Cl	0.024
3	C	-0.071
4	H	0.109
5	H	0.081
6	H	0.081

	x	y	z	Total
	1.757	-0.019	0.000	1.757
CHELPG
AIM
ESP

	x	y	z
x	5.457	1.323	0.000
y	1.323	4.901	0.000
z	0.000	0.000	3.571

<r²>	68.188
(<r²>)^1/2	8.258

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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