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	hartrees
Energy at 0K	-44.013985
Energy at 298.15K	-44.017168
Nuclear repulsion energy	59.299741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3066	12.99
2	A'	3074	2968	2.76
3	A'	1887	1822	353.14
4	A'	1465	1415	14.27
5	A'	1390	1342	20.12
6	A'	1112	1074	160.43
7	A'	955	922	60.35
8	A'	594	574	131.25
9	A'	428	414	17.70
10	A'	331	320	1.86
11	A"	3150	3042	6.37
12	A"	1466	1415	14.42
13	A"	1038	1002	4.40
14	A"	506	488	1.40
15	A"	141	136	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.286	0.000
C2	1.415	-0.287	0.000
O3	-0.334	1.440	0.000
Cl4	-1.271	-1.048	0.000
H5	2.136	0.545	0.000
H6	1.551	-0.921	0.891
H7	1.551	-0.921	-0.891

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.5265	1.2014	1.8422	2.1514	2.1575	2.1575
C2	1.5265		2.4576	2.7916	1.1004	1.1021	1.1021
O3	1.2014	2.4576		2.6585	2.6268	3.1494	3.1494
Cl4	1.8422	2.7916	2.6585		3.7605	2.9616	2.9616
H5	2.1514	1.1004	2.6268	3.7605		1.8123	1.8123
H6	2.1575	1.1021	3.1494	2.9616	1.8123		1.7822
H7	2.1575	1.1021	3.1494	2.9616	1.8123	1.7822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	108.885	C1	C2	H6	109.264
C1	C2	H7	109.264	C2	C1	O3	128.162
C2	C1	Cl4	111.586	O3	C1	Cl4	120.252
H5	C2	H6	110.742	H5	C2	H7	110.742
H6	C2	H7	107.916

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

using model chemistry: B3LYP/CEP-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	-0.105
2	C	-0.310
3	O	0.003
4	Cl	-0.144
5	H	0.187
6	H	0.184
7	H	0.184

	x	y	z	Total
	2.820	-1.175	0.000	3.055
CHELPG
AIM
ESP

	x	y	z
x	5.901	1.064	0.000
y	1.064	6.254	0.000
z	0.000	0.000	3.162

<r²>	72.463
(<r²>)^1/2	8.513

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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