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	hartrees
Energy at 0K	-572.446025
Energy at 298.15K	-572.449660
HF Energy	-572.446025
Nuclear repulsion energy	103.161922

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3018	8.29
2	A'	3048	2924	18.12
3	A'	1567	1503	13.02
4	A'	1474	1414	2.87
5	A'	1169	1122	7.93
6	A'	961	922	19.34
7	A'	654	627	6.39
8	A'	356	341	4.83
9	A"	3129	3002	29.86
10	A"	1519	1458	12.70
11	A"	1150	1103	0.01
12	A"	252	242	3.91

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.835	0.000
Cl2	-0.832	-0.710	0.000
C3	1.454	0.605	0.000
H4	1.856	1.623	0.000
H5	1.782	0.071	0.898
H6	1.782	0.071	-0.898

	O1	Cl2	C3	H4	H5	H6
O1		1.7553	1.4720	2.0164	2.1368	2.1368
Cl2	1.7553		2.6370	3.5594	2.8723	2.8723
C3	1.4720	2.6370		1.0947	1.0949	1.0949
H4	2.0164	3.5594	1.0947		1.7941	1.7941
H5	2.1368	2.8723	1.0949	1.7941		1.7961
H6	2.1368	2.8723	1.0949	1.7941	1.7961

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	102.555	O1	C3	H5	111.865
O1	C3	H6	111.865	Cl2	O1	C3	109.275
H4	C3	H5	110.049	H4	C3	H6	110.049
H5	C3	H6	110.220

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

using model chemistry: B3PW91/3-21G*

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	-0.399
2	Cl	0.088
3	C	-0.399
4	H	0.252
5	H	0.229
6	H	0.229

	x	y	z	Total
	2.242	-0.161	0.000	2.248
CHELPG
AIM
ESP

	x	y	z
x	4.250	1.370	0.000
y	1.370	3.954	0.000
z	0.000	0.000	2.442

<r²>	69.656
(<r²>)^1/2	8.346

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

using model chemistry: B3PW91/3-21G*

States and conformations

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