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	hartrees
Energy at 0K	-572.544382
Energy at 298.15K	-572.547996
HF Energy	-572.544382
Nuclear repulsion energy	102.518868

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3014	9.51
2	A'	3046	2930	18.35
3	A'	1572	1513	12.41
4	A'	1476	1420	4.90
5	A'	1167	1122	7.63
6	A'	941	905	18.99
7	A'	636	612	6.94
8	A'	352	339	4.82
9	A"	3121	3002	31.51
10	A"	1524	1466	10.79
11	A"	1147	1103	0.01
12	A"	249	239	3.65

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.841	0.000
Cl2	-0.835	-0.720	0.000
C3	1.461	0.617	0.000
H4	1.855	1.638	0.000
H5	1.791	0.086	0.898
H6	1.791	0.086	-0.898

	O1	Cl2	C3	H4	H5	H6
O1		1.7711	1.4777	2.0185	2.1412	2.1412
Cl2	1.7711		2.6571	3.5773	2.8907	2.8907
C3	1.4777	2.6571		1.0941	1.0939	1.0939
H4	2.0185	3.5773	1.0941		1.7934	1.7934
H5	2.1412	2.8907	1.0939	1.7934		1.7950
H6	2.1412	2.8907	1.0939	1.7934	1.7950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	102.383	O1	C3	H5	111.871
O1	C3	H6	111.871	Cl2	O1	C3	109.409
H4	C3	H5	110.099	H4	C3	H6	110.099
H5	C3	H6	110.268

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

using model chemistry: B3LYP/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	-0.387
2	Cl	0.077
3	C	-0.340
4	H	0.231
5	H	0.210
6	H	0.210

	x	y	z	Total
	2.228	-0.125	0.000	2.231
CHELPG
AIM
ESP

	x	y	z
x	4.304	1.426	0.000
y	1.426	4.017	0.000
z	0.000	0.000	2.428

<r²>	70.430
(<r²>)^1/2	8.392

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

using model chemistry: B3LYP/3-21G*

States and conformations

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