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	hartrees
Energy at 0K	-613.484744
Energy at 298.15K	-613.487850
Nuclear repulsion energy	146.399019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3068	3059	7.53
2	A'	2982	2973	0.73
3	A'	1825	1819	285.16
4	A'	1431	1427	11.72
5	A'	1352	1348	21.51
6	A'	1076	1072	114.14
7	A'	917	914	77.33
8	A'	567	565	116.35
9	A'	393	392	32.15
10	A'	327	326	2.95
11	A"	3043	3034	0.48
12	A"	1430	1426	11.51
13	A"	1018	1015	2.59
14	A"	498	497	1.25
15	A"	124	124	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.561	0.000
C2	1.494	0.748	0.000
O3	-0.854	1.389	0.000
Cl4	-0.453	-1.254	0.000
H5	1.726	1.817	0.000
H6	1.925	0.262	0.882
H7	1.925	0.262	-0.882

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.5056	1.1895	1.8706	2.1346	2.1384	2.1384
C2	1.5056		2.4337	2.7928	1.0937	1.0957	1.0957
O3	1.1895	2.4337		2.6731	2.6151	3.1258	3.1258
Cl4	1.8706	2.7928	2.6731		3.7655	2.9549	2.9549
H5	2.1346	1.0937	2.6151	3.7655		1.7989	1.7989
H6	2.1384	1.0957	3.1258	2.9549	1.7989		1.7645
H7	2.1384	1.0957	3.1258	2.9549	1.7989	1.7645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.388	C1	C2	H6	109.580
C1	C2	H7	109.580	C2	C1	O3	128.741
C2	C1	Cl4	111.163	O3	C1	Cl4	120.096
H5	C2	H6	110.503	H5	C2	H7	110.503
H6	C2	H7	107.257

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

using model chemistry: BLYP/cc-pVTZ

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	0.200
2	C	-0.237
3	O	-0.150
4	Cl	-0.179
5	H	0.117
6	H	0.124
7	H	0.124

	x	y	z	Total
	2.781	0.554	0.000	2.836
CHELPG
AIM
ESP

<r²>	104.648
(<r²>)^1/2	10.230

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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