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	hartrees
Energy at 0K	-572.515842
Energy at 298.15K	-572.519494
HF Energy	-572.515842
Nuclear repulsion energy	103.564284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3008	7.45
2	A'	3068	2913	17.49
3	A'	1576	1496	12.97
4	A'	1484	1409	2.84
5	A'	1178	1119	7.82
6	A'	978	929	21.16
7	A'	667	634	6.56
8	A'	360	342	4.59
9	A"	3151	2992	27.81
10	A"	1530	1453	13.18
11	A"	1158	1100	0.00
12	A"	252	239	3.88

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.830	0.000
Cl2	-0.830	-0.705	0.000
C3	1.450	0.600	0.000
H4	1.855	1.616	0.000
H5	1.776	0.067	0.897
H6	1.776	0.067	-0.897

	O1	Cl2	C3	H4	H5	H6
O1		1.7455	1.4685	2.0143	2.1310	2.1310
Cl2	1.7455		2.6278	3.5490	2.8620	2.8620
C3	1.4685	2.6278		1.0928	1.0931	1.0931
H4	2.0143	3.5490	1.0928		1.7915	1.7915
H5	2.1310	2.8620	1.0931	1.7915		1.7931
H6	2.1310	2.8620	1.0931	1.7915	1.7931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	102.719	O1	C3	H5	111.757
O1	C3	H6	111.757	Cl2	O1	C3	109.390
H4	C3	H5	110.088	H4	C3	H6	110.088
H5	C3	H6	110.209

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

using model chemistry: mPW1PW91/3-21G*

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	-0.411
2	Cl	0.095
3	C	-0.403
4	H	0.255
5	H	0.232
6	H	0.232

	x	y	z	Total
	2.248	-0.191	0.000	2.256
CHELPG
AIM
ESP

	x	y	z
x	4.196	1.349	0.000
y	1.349	3.914	0.000
z	0.000	0.000	2.428

<r²>	69.248
(<r²>)^1/2	8.322

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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