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	hartrees
Energy at 0K	-612.784024
Energy at 298.15K	-612.787341
HF Energy	-611.929511
Nuclear repulsion energy	149.675154

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3052	3.06
2	A'	3103	2952	0.30
3	A'	1851	1761	267.12
4	A'	1489	1417	12.44
5	A'	1409	1340	24.64
6	A'	1139	1083	156.31
7	A'	986	938	52.82
8	A'	615	586	139.01
9	A'	451	429	18.32
10	A'	351	334	0.71
11	A"	3182	3028	0.01
12	A"	1501	1428	12.82
13	A"	1057	1006	2.23
14	A"	528	503	1.57
15	A"	150	143	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.537	0.000
C2	1.475	0.707	0.000
O3	-0.840	1.370	0.000
Cl4	-0.448	-1.214	0.000
H5	1.711	1.765	0.000
H6	1.887	0.220	0.878
H7	1.887	0.220	-0.878

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4844	1.1835	1.8067	2.1064	2.1048	2.1048
C2	1.4844		2.4079	2.7176	1.0836	1.0855	1.0855
O3	1.1835	2.4079		2.6136	2.5819	3.0871	3.0871
Cl4	1.8067	2.7176	2.6136		3.6786	2.8763	2.8763
H5	2.1064	1.0836	2.5819	3.6786		1.7859	1.7859
H6	2.1048	1.0855	3.0871	2.8763	1.7859		1.7557
H7	2.1048	1.0855	3.0871	2.8763	1.7859	1.7557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.222	C1	C2	H6	108.985
C1	C2	H7	108.985	C2	C1	O3	128.630
C2	C1	Cl4	110.948	O3	C1	Cl4	120.422
H5	C2	H6	110.837	H5	C2	H7	110.837
H6	C2	H7	107.931

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

using model chemistry: MP2=FULL/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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All results from a given calculation for CH3COCl (Acetyl Chloride)

using model chemistry: MP2=FULL/aug-cc-pVTZ

States and conformations

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