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	hartrees
Energy at 0K	-613.445898
Energy at 298.15K	-613.449109
Nuclear repulsion energy	147.644413

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3049	5.06
2	A'	3075	2953	0.36
3	A'	1918	1842	298.48
4	A'	1492	1432	13.25
5	A'	1414	1358	22.22
6	A'	1126	1081	146.08
7	A'	967	928	70.09
8	A'	600	576	131.68
9	A'	429	412	23.03
10	A'	342	328	1.72
11	A"	3147	3022	0.55
12	A"	1494	1434	11.73
13	A"	1059	1017	4.50
14	A"	515	494	2.45
15	A"	137	131	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.543	0.000
C2	1.492	0.733	0.000
O3	-0.844	1.378	0.000
Cl4	-0.457	-1.234	0.000
H5	1.715	1.802	0.000
H6	1.926	0.253	0.883
H7	1.926	0.253	-0.883

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.5039	1.1871	1.8350	2.1274	2.1380	2.1380
C2	1.5039		2.4232	2.7687	1.0920	1.0943	1.0943
O3	1.1871	2.4232		2.6406	2.5938	3.1169	3.1169
Cl4	1.8350	2.7687	2.6406		3.7328	2.9437	2.9437
H5	2.1274	1.0920	2.5938	3.7328		1.7952	1.7952
H6	2.1380	1.0943	3.1169	2.9437	1.7952		1.7652
H7	2.1380	1.0943	3.1169	2.9437	1.7952	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.040	C1	C2	H6	109.744
C1	C2	H7	109.744	C2	C1	O3	128.062
C2	C1	Cl4	111.661	O3	C1	Cl4	120.276
H5	C2	H6	110.391	H5	C2	H7	110.391
H6	C2	H7	107.517

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

using model chemistry: B3LYP/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	CHELPG	AIM	ESP
1	C	0.318	0.546	1.195	0.522
2	C	-0.507	-0.224	-0.009	-0.276
3	O	-0.329	-0.371	-1.146	-0.357
4	Cl	-0.089	-0.225	-0.252	-0.217
5	H	0.197	0.097	0.066	0.115
6	H	0.205	0.089	0.073	0.106
7	H	0.205	0.089	0.073	0.106

	x	y	Total
	2.844	0.484	2.885
CHELPG	2.834	0.570	2.891
AIM	-1.643	1.077	1.965
ESP	2.855	0.565	2.911

	x	y	z
x	4.932	0.451	0.000
y	0.451	6.822	0.000
z	0.000	0.000	3.194

<r²>	102.822
(<r²>)^1/2	10.140

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

using model chemistry: B3LYP/6-31G*

States and conformations

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