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	hartrees
Energy at 0K	-613.548968
Energy at 298.15K	-613.552193
HF Energy	-613.548968
Nuclear repulsion energy	148.276333

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3043	5.47
2	A'	3052	2953	0.43
3	A'	1882	1821	336.25
4	A'	1465	1418	12.23
5	A'	1393	1348	22.36
6	A'	1113	1077	136.30
7	A'	955	924	72.26
8	A'	594	575	130.15
9	A'	425	411	27.81
10	A'	341	330	2.22
11	A"	3119	3017	0.17
12	A"	1467	1420	12.46
13	A"	1049	1015	2.87
14	A"	520	503	1.85
15	A"	133	129	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.530	0.000
C2	1.490	0.724	0.000
O3	-0.830	1.370	0.000
Cl4	-0.462	-1.222	0.000
H5	1.709	1.789	0.000
H6	1.921	0.247	0.879
H7	1.921	0.247	-0.879

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.5026	1.1806	1.8113	2.1230	2.1316	2.1316
C2	1.5026		2.4080	2.7561	1.0870	1.0891	1.0891
O3	1.1806	2.4080		2.6172	2.5737	3.0985	3.0985
Cl4	1.8113	2.7561	2.6172		3.7118	2.9342	2.9342
H5	2.1230	1.0870	2.5737	3.7118		1.7872	1.7872
H6	2.1316	1.0891	3.0985	2.9342	1.7872		1.7580
H7	2.1316	1.0891	3.0985	2.9342	1.7872	1.7580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.079	C1	C2	H6	109.630
C1	C2	H7	109.630	C2	C1	O3	127.230
C2	C1	Cl4	112.207	O3	C1	Cl4	120.563
H5	C2	H6	110.428	H5	C2	H7	110.428
H6	C2	H7	107.629

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

using model chemistry: B3LYPultrafine/aug-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	0.447
2	C	-0.523
3	O	-0.465
4	Cl	-0.208
5	H	0.230
6	H	0.260
7	H	0.260

	x	y	z	Total
	2.864	0.305	0.000	2.880
CHELPG
AIM
ESP

	x	y	z
x	6.781	0.452	0.000
y	0.452	8.225	0.000
z	0.000	0.000	4.982

<r²>	102.470
(<r²>)^1/2	10.123

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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