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	hartrees
Energy at 0K	-610.331269
Energy at 298.15K	-610.334332
Nuclear repulsion energy	141.948373

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3082	3065	6.09
2	A'	3001	2985	1.77
3	A'	1832	1822	212.69
4	A'	1486	1477	14.71
5	A'	1403	1395	37.18
6	A'	1086	1080	87.99
7	A'	887	883	87.45
8	A'	519	516	118.23
9	A'	355	353	28.77
10	A'	313	311	2.38
11	A"	3069	3052	0.21
12	A"	1490	1482	15.38
13	A"	1061	1056	7.36
14	A"	488	485	0.54
15	A"	160	159	0.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.651	0.000
C2	1.504	0.748	0.000
O3	-0.888	1.463	0.000
Cl4	-0.442	-1.316	0.000
H5	1.811	1.805	0.000
H6	1.896	0.230	0.889
H7	1.896	0.230	-0.889

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.5071	1.2040	2.0158	2.1472	2.1358	2.1358
C2	1.5071		2.4971	2.8369	1.1002	1.1008	1.1008
O3	1.2040	2.4971		2.8148	2.7208	3.1724	3.1724
Cl4	2.0158	2.8369	2.8148		3.8489	2.9409	2.9409
H5	2.1472	1.1002	2.7208	3.8489		1.8098	1.8098
H6	2.1358	1.1008	3.1724	2.9409	1.8098		1.7775
H7	2.1358	1.1008	3.1724	2.9409	1.8098	1.7775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.901	C1	C2	H6	108.974
C1	C2	H7	108.974	C2	C1	O3	133.854
C2	C1	Cl4	106.377	O3	C1	Cl4	119.769
H5	C2	H6	110.629	H5	C2	H7	110.629
H6	C2	H7	107.679

All results from a given calculation for CH₃COCl (Acetyl Chloride)

using model chemistry: BLYP/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	C	0.315
2	C	-0.590
3	O	-0.313
4	Cl	-0.153
5	H	0.230
6	H	0.256
7	H	0.256

	x	y	z	Total
	3.124	1.843	0.000	3.627
CHELPG
AIM
ESP

<r²>	110.217
(<r²>)^1/2	10.498

All results from a given calculation for CH3COCl (Acetyl Chloride)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for CH₃COCl (Acetyl Chloride)