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	hartrees
Energy at 0K	-575.166853
Energy at 298.15K	-575.170531
HF Energy	-575.166853
Nuclear repulsion energy	105.306208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3021	8.28
2	A'	3036	2915	35.63
3	A'	1507	1447	12.52
4	A'	1452	1394	1.78
5	A'	1195	1147	16.53
6	A'	1029	988	35.27
7	A'	684	657	4.02
8	A'	364	350	3.88
9	A"	3122	2997	31.09
10	A"	1462	1403	9.67
11	A"	1169	1122	0.79
12	A"	255	245	3.89

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.806	0.000
Cl2	-0.810	-0.708	0.000
C3	1.411	0.624	0.000
H4	1.801	1.646	0.000
H5	1.750	0.098	0.899
H6	1.750	0.098	-0.899

	O1	Cl2	C3	H4	H5	H6
O1		1.7163	1.4227	1.9878	2.0912	2.0912
Cl2	1.7163		2.5896	3.5155	2.8304	2.8304
C3	1.4227	2.5896		1.0943	1.0956	1.0956
H4	1.9878	3.5155	1.0943		1.7915	1.7915
H5	2.0912	2.8304	1.0956	1.7915		1.7981
H6	2.0912	2.8304	1.0956	1.7915	1.7981

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	103.555	O1	C3	H5	111.617
O1	C3	H6	111.617	Cl2	O1	C3	110.823
H4	C3	H5	109.784	H4	C3	H6	109.784
H5	C3	H6	110.282

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

using model chemistry: B3PW91/6-31+G**

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	-0.316
2	Cl	0.086
3	C	-0.283
4	H	0.178
5	H	0.167
6	H	0.167

	x	y	z	Total
	1.993	-0.176	0.000	2.000
CHELPG
AIM
ESP

	x	y	z
x	4.926	1.257	0.000
y	1.257	4.792	0.000
z	0.000	0.000	3.445

<r²>	67.932
(<r²>)^1/2	8.242

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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