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	hartrees
Energy at 0K	-168.166651
Energy at 298.15K	-168.169827
Nuclear repulsion energy	96.155615

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	3065	7.74
2	A'	3070	2951	0.90
3	A'	1812	1742	310.05
4	A'	1492	1434	25.20
5	A'	1429	1374	42.19
6	A'	1133	1089	133.87
7	A'	964	927	60.92
8	A'	568	546	123.68
9	A'	403	387	24.00
10	A'	331	318	2.71
11	A"	3163	3041	2.59
12	A"	1488	1430	22.54
13	A"	1067	1026	8.64
14	A"	502	483	1.32
15	A"	153	147	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.210	0.000
C2	1.214	-0.679	0.000
O3	-0.075	1.420	0.000
Cl4	-1.599	-0.831	0.000
H5	2.122	-0.070	0.000
H6	1.193	-1.327	0.883
H7	1.193	-1.327	-0.883

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.5053	1.2119	1.9084	2.1409	2.1371	2.1371
C2	1.5053		2.4635	2.8174	1.0935	1.0954	1.0954
O3	1.2119	2.4635		2.7185	2.6551	3.1518	3.1518
Cl4	1.9084	2.8174	2.7185		3.7985	2.9703	2.9703
H5	2.1409	1.0935	2.6551	3.7985		1.7952	1.7952
H6	2.1371	1.0954	3.1518	2.9703	1.7952		1.7665
H7	2.1371	1.0954	3.1518	2.9703	1.7952	1.7665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.926	C1	C2	H6	109.508
C1	C2	H7	109.508	C2	C1	O3	129.781
C2	C1	Cl4	110.689	O3	C1	Cl4	119.530
H5	C2	H6	110.194	H5	C2	H7	110.194
H6	C2	H7	107.470

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

using model chemistry: B3LYP/LANL2DZ

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	0.097
2	C	-0.603
3	O	-0.128
4	Cl	-0.118
5	H	0.241
6	H	0.255
7	H	0.255

	x	y	z	Total
	2.995	-1.783	0.000	3.486
CHELPG
AIM
ESP

	x	y	z
x	5.866	1.218	0.000
y	1.218	5.387	0.000
z	0.000	0.000	2.606

<r²>	82.346
(<r²>)^1/2	9.074

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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