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	hartrees
Energy at 0K	-613.548957
Energy at 298.15K	-613.552177
Nuclear repulsion energy	148.299737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3044	5.46
2	A'	3053	2954	0.42
3	A'	1881	1820	335.90
4	A'	1465	1417	12.38
5	A'	1392	1347	22.23
6	A'	1113	1077	137.16
7	A'	955	924	71.77
8	A'	595	576	130.01
9	A'	427	413	26.81
10	A'	340	329	2.14
11	A"	3120	3018	0.18
12	A"	1467	1419	12.46
13	A"	1049	1015	2.85
14	A"	520	503	1.84
15	A"	130	126	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.543	0.000
C2	1.484	0.735	0.000
O3	-0.844	1.367	0.000
Cl4	-0.452	-1.230	0.000
H5	1.709	1.799	0.000
H6	1.913	0.254	0.878
H7	1.913	0.254	-0.878

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4968	1.1800	1.8296	2.1210	2.1250	2.1250
C2	1.4968		2.4125	2.7592	1.0870	1.0892	1.0892
O3	1.1800	2.4125		2.6270	2.5889	3.1005	3.1005
Cl4	1.8296	2.7592	2.6270		3.7210	2.9277	2.9277
H5	2.1210	1.0870	2.5889	3.7210		1.7884	1.7884
H6	2.1250	1.0892	3.1005	2.9277	1.7884		1.7561
H7	2.1250	1.0892	3.1005	2.9277	1.7884	1.7561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.317	C1	C2	H6	109.506
C1	C2	H7	109.506	C2	C1	O3	128.258
C2	C1	Cl4	111.708	O3	C1	Cl4	120.034
H5	C2	H6	110.526	H5	C2	H7	110.526
H6	C2	H7	107.432

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

using model chemistry: B3LYP/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	-0.206
5	H	0.230
6	H	0.259
7	H	0.259

	x	y	z	Total
	2.861	0.295	0.000	2.876
CHELPG
AIM
ESP

	x	y	z
x	6.780	0.451	0.000
y	0.451	8.221	0.000
z	0.000	0.000	4.981

<r²>	102.443
(<r²>)^1/2	10.121

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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