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	hartrees
Energy at 0K	-613.493475
Energy at 298.15K	-613.496693
Nuclear repulsion energy	147.632032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3067	5.47
2	A'	3055	2965	0.49
3	A'	1880	1824	331.36
4	A'	1434	1392	11.95
5	A'	1367	1326	23.52
6	A'	1104	1071	151.72
7	A'	957	929	55.79
8	A'	593	576	132.57
9	A'	425	413	24.71
10	A'	341	331	1.91
11	A"	3133	3041	0.20
12	A"	1437	1394	12.31
13	A"	1031	1000	2.87
14	A"	516	501	1.69
15	A"	136	132	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.546	0.000
C2	1.487	0.744	0.000
O3	-0.854	1.370	0.000
Cl4	-0.449	-1.237	0.000
H5	1.708	1.817	0.000
H6	1.919	0.259	0.885
H7	1.919	0.259	-0.885

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.5004	1.1863	1.8386	2.1286	2.1324	2.1324
C2	1.5004		2.4232	2.7702	1.0953	1.0976	1.0976
O3	1.1863	2.4232		2.6378	2.6000	3.1149	3.1149
Cl4	1.8386	2.7702	2.6378		3.7386	2.9376	2.9376
H5	2.1286	1.0953	2.6000	3.7386		1.8040	1.8040
H6	2.1324	1.0976	3.1149	2.9376	1.8040		1.7707
H7	2.1324	1.0976	3.1149	2.9376	1.8040	1.7707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.178	C1	C2	H6	109.348
C1	C2	H7	109.348	C2	C1	O3	128.446
C2	C1	Cl4	111.723	O3	C1	Cl4	119.831
H5	C2	H6	110.701	H5	C2	H7	110.701
H6	C2	H7	107.533

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

using model chemistry: B3LYP/aug-cc-pVDZ

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: B3LYP/aug-cc-pVDZ

States and conformations

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