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	hartrees
Energy at 0K	-613.385535
Energy at 298.15K	-613.388629
Nuclear repulsion energy	145.751238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3092	3068	6.55
2	A'	2994	2971	0.51
3	A'	1848	1834	262.59
4	A'	1440	1429	11.94
5	A'	1356	1345	18.71
6	A'	1078	1069	126.20
7	A'	924	917	71.15
8	A'	568	564	118.67
9	A'	394	391	29.25
10	A'	328	325	2.65
11	A"	3065	3042	0.63
12	A"	1441	1430	10.27
13	A"	1017	1009	3.69
14	A"	491	487	1.48
15	A"	129	128	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.562	0.000
C2	1.500	0.749	0.000
O3	-0.858	1.398	0.000
Cl4	-0.455	-1.259	0.000
H5	1.730	1.823	0.000
H6	1.933	0.263	0.887
H7	1.933	0.263	-0.887

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.5116	1.1976	1.8768	2.1405	2.1478	2.1478
C2	1.5116		2.4455	2.8023	1.0981	1.1002	1.1002
O3	1.1976	2.4455		2.6867	2.6224	3.1408	3.1408
Cl4	1.8768	2.8023	2.6867		3.7774	2.9671	2.9671
H5	2.1405	1.0981	2.6224	3.7774		1.8061	1.8061
H6	2.1478	1.1002	3.1408	2.9671	1.8061		1.7732
H7	2.1478	1.1002	3.1408	2.9671	1.8061	1.7732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.184	C1	C2	H6	109.633
C1	C2	H7	109.633	C2	C1	O3	128.650
C2	C1	Cl4	111.135	O3	C1	Cl4	120.215
H5	C2	H6	110.490	H5	C2	H7	110.490
H6	C2	H7	107.388

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

using model chemistry: BLYP/6-31G**

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	0.286
2	C	-0.328
3	O	-0.301
4	Cl	-0.106
5	H	0.141
6	H	0.154
7	H	0.154

	x	y	z	Total
	2.825	0.727	0.000	2.917
CHELPG
AIM
ESP

<r²>	105.062
(<r²>)^1/2	10.250

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

using model chemistry: BLYP/6-31G**

States and conformations

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