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	hartrees
Energy at 0K	-613.097926
Energy at 298.15K	-613.101082
Nuclear repulsion energy	146.986116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	3091	3.95
2	A'	2993	2975	0.52
3	A'	1860	1849	271.65
4	A'	1381	1373	12.48
5	A'	1309	1302	28.61
6	A'	1072	1066	155.32
7	A'	934	929	37.76
8	A'	584	580	118.02
9	A'	415	412	20.93
10	A'	335	333	1.90
11	A"	3080	3063	0.03
12	A"	1384	1376	12.76
13	A"	989	983	4.20
14	A"	500	497	0.61
15	A"	138	138	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.551	0.000
C2	1.491	0.726	0.000
O3	-0.850	1.391	0.000
Cl4	-0.454	-1.238	0.000
H5	1.736	1.804	0.000
H6	1.922	0.229	0.891
H7	1.922	0.229	-0.891

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.5017	1.1955	1.8456	2.1414	2.1428	2.1428
C2	1.5017		2.4342	2.7651	1.1054	1.1076	1.1076
O3	1.1955	2.4342		2.6587	2.6192	3.1354	3.1354
Cl4	1.8456	2.7651	2.6587		3.7490	2.9314	2.9314
H5	2.1414	1.1054	2.6192	3.7490		1.8196	1.8196
H6	2.1428	1.1076	3.1354	2.9314	1.8196		1.7818
H7	2.1428	1.1076	3.1354	2.9314	1.8196	1.7818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.506	C1	C2	H6	109.482
C1	C2	H7	109.482	C2	C1	O3	128.622
C2	C1	Cl4	110.976	O3	C1	Cl4	120.401
H5	C2	H6	110.619	H5	C2	H7	110.619
H6	C2	H7	107.093

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.008
2	C	-0.014
3	O	-0.090
4	Cl	-0.128
5	H	0.068
6	H	0.086
7	H	0.086

	x	y	z	Total
	2.671	0.518	0.000	2.721
CHELPG
AIM
ESP

	x	y	z
x	5.286	0.563	0.000
y	0.563	7.063	0.000
z	0.000	0.000	3.299

<r²>	103.263
(<r²>)^1/2	10.162

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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