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	hartrees
Energy at 0K	-575.172509
Energy at 298.15K	-575.176200
HF Energy	-575.172509
Nuclear repulsion energy	106.167026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	3009	8.63
2	A'	3022	2906	31.39
3	A'	1504	1446	11.07
4	A'	1450	1394	3.18
5	A'	1200	1153	14.08
6	A'	1039	999	35.57
7	A'	702	675	3.34
8	A'	370	356	3.27
9	A"	3105	2985	29.67
10	A"	1455	1399	7.57
11	A"	1173	1127	0.82
12	A"	250	240	2.43

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.798	0.000
Cl2	-0.807	-0.693	0.000
C3	1.404	0.605	0.000
H4	1.810	1.621	0.000
H5	1.742	0.073	0.897
H6	1.742	0.073	-0.897

	O1	Cl2	C3	H4	H5	H6
O1		1.6957	1.4171	1.9885	2.0891	2.0891
Cl2	1.6957		2.5633	3.4935	2.8080	2.8080
C3	1.4171	2.5633		1.0948	1.0961	1.0961
H4	1.9885	3.4935	1.0948		1.7907	1.7907
H5	2.0891	2.8080	1.0961	1.7907		1.7938
H6	2.0891	2.8080	1.0961	1.7907	1.7938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	103.935	O1	C3	H5	111.819
O1	C3	H6	111.819	Cl2	O1	C3	110.547
H4	C3	H5	109.640	H4	C3	H6	109.640
H5	C3	H6	109.822

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.259
2	Cl	0.040
3	C	-0.258
4	H	0.169
5	H	0.154
6	H	0.154

	x	y	z	Total
	1.797	-0.016	0.000	1.797
CHELPG
AIM
ESP

	x	y	z
x	4.837	1.189	0.000
y	1.189	4.477	0.000
z	0.000	0.000	3.337

<r²>	66.703
(<r²>)^1/2	8.167

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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