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	hartrees
Energy at 0K	-612.780584
Energy at 298.15K	-612.783950
HF Energy	-611.927721
Nuclear repulsion energy	149.827311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3192	3026	4.45
2	A'	3103	2942	0.58
3	A'	1919	1820	286.81
4	A'	1498	1420	11.54
5	A'	1424	1350	21.44
6	A'	1151	1091	161.50
7	A'	993	942	47.81
8	A'	634	601	121.83
9	A'	467	443	10.22
10	A'	352	334	0.93
11	A"	3166	3002	0.80
12	A"	1505	1427	11.01
13	A"	1067	1012	2.51
14	A"	540	512	2.60
15	A"	157	149	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.533	0.000
C2	1.478	0.712	0.000
O3	-0.835	1.363	0.000
Cl4	-0.452	-1.211	0.000
H5	1.708	1.770	0.000
H6	1.895	0.228	0.877
H7	1.895	0.228	-0.877

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4891	1.1773	1.8019	2.1091	2.1097	2.1097
C2	1.4891		2.4029	2.7250	1.0827	1.0844	1.0844
O3	1.1773	2.4029		2.6026	2.5753	3.0831	3.0831
Cl4	1.8019	2.7250	2.6026		3.6818	2.8895	2.8895
H5	2.1091	1.0827	2.5753	3.6818		1.7833	1.7833
H6	2.1097	1.0844	3.0831	2.8895	1.7833		1.7538
H7	2.1097	1.0844	3.0831	2.8895	1.7833	1.7538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.163	C1	C2	H6	109.116
C1	C2	H7	109.116	C2	C1	O3	128.256
C2	C1	Cl4	111.441	O3	C1	Cl4	120.303
H5	C2	H6	110.744	H5	C2	H7	110.744
H6	C2	H7	107.920

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

using model chemistry: CCSD=FULL/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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All results from a given calculation for CH3COCl (Acetyl Chloride)

using model chemistry: CCSD=FULL/cc-pVTZ

States and conformations

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