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	hartrees
Energy at 0K	-575.243767
Energy at 298.15K	-575.247456
HF Energy	-575.243767
Nuclear repulsion energy	106.154875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	3000	8.93
2	A'	3019	2903	34.03
3	A'	1502	1444	10.75
4	A'	1448	1393	2.22
5	A'	1196	1150	14.04
6	A'	1031	992	39.48
7	A'	704	677	4.20
8	A'	368	354	3.13
9	A"	3095	2976	30.84
10	A"	1456	1400	8.67
11	A"	1170	1125	0.99
12	A"	245	236	2.58

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.799	0.000
Cl2	-0.807	-0.693	0.000
C3	1.405	0.605	0.000
H4	1.813	1.618	0.000
H5	1.739	0.074	0.895
H6	1.739	0.074	-0.895

	O1	Cl2	C3	H4	H5	H6
O1		1.6965	1.4184	1.9891	2.0853	2.0853
Cl2	1.6965		2.5654	3.4936	2.8057	2.8057
C3	1.4184	2.5654		1.0914	1.0927	1.0927
H4	1.9891	3.4936	1.0914		1.7856	1.7856
H5	2.0853	2.8057	1.0927	1.7856		1.7898
H6	2.0853	2.8057	1.0927	1.7856	1.7898

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	104.091	O1	C3	H5	111.633
O1	C3	H6	111.633	Cl2	O1	C3	110.578
H4	C3	H5	109.680	H4	C3	H6	109.680
H5	C3	H6	109.962

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

using model chemistry: B3PW91/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	-0.247
2	Cl	0.035
3	C	-0.040
4	H	0.100
5	H	0.076
6	H	0.076

	x	y	z	Total
	1.791	-0.082	0.000	1.793
CHELPG
AIM
ESP

	x	y	z
x	5.157	1.227	0.000
y	1.227	4.703	0.000
z	0.000	0.000	3.443

<r²>	66.901
(<r²>)^1/2	8.179

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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