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	hartrees
Energy at 0K	-613.456247
Energy at 298.15K	-613.459336
Nuclear repulsion energy	145.683060

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3070	3062	9.68
2	A'	2983	2975	1.30
3	A'	1847	1843	300.34
4	A'	1446	1442	14.37
5	A'	1364	1360	24.24
6	A'	1080	1077	116.04
7	A'	916	914	85.72
8	A'	561	559	126.59
9	A'	381	380	42.09
10	A'	324	323	3.07
11	A"	3047	3039	1.45
12	A"	1444	1440	13.18
13	A"	1026	1024	3.91
14	A"	494	493	0.98
15	A"	135	135	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.573	0.000
C2	1.499	0.754	0.000
O3	-0.857	1.395	0.000
Cl4	-0.455	-1.263	0.000
H5	1.734	1.825	0.000
H6	1.933	0.269	0.884
H7	1.933	0.269	-0.884

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.5095	1.1877	1.8917	2.1385	2.1476	2.1476
C2	1.5095		2.4417	2.8080	1.0966	1.0983	1.0983
O3	1.1877	2.4417		2.6883	2.6265	3.1365	3.1365
Cl4	1.8917	2.8080	2.6883		3.7851	2.9720	2.9720
H5	2.1385	1.0966	2.6265	3.7851		1.8010	1.8010
H6	2.1476	1.0983	3.1365	2.9720	1.8010		1.7690
H7	2.1476	1.0983	3.1365	2.9720	1.8010	1.7690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.259	C1	C2	H6	109.872
C1	C2	H7	109.872	C2	C1	O3	129.332
C2	C1	Cl4	110.797	O3	C1	Cl4	119.871
H5	C2	H6	110.270	H5	C2	H7	110.270
H6	C2	H7	107.278

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

using model chemistry: BLYP/6-311G*

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	0.199
2	C	-0.616
3	O	-0.175
4	Cl	-0.150
5	H	0.238
6	H	0.253
7	H	0.253

	x	y	z	Total
	2.922	0.919	0.000	3.063
CHELPG
AIM
ESP

<r²>	105.821
(<r²>)^1/2	10.287

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

using model chemistry: BLYP/6-311G*

States and conformations

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