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	hartrees
Energy at 0K	-612.533028
Energy at 298.15K	-612.536343
HF Energy	-611.907861
Nuclear repulsion energy	148.508472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3228	3059	3.70
2	A'	3110	2948	0.75
3	A'	1853	1757	262.63
4	A'	1490	1412	11.18
5	A'	1421	1347	23.09
6	A'	1140	1081	152.73
7	A'	980	929	65.37
8	A'	618	586	134.96
9	A'	447	424	24.32
10	A'	353	335	1.02
11	A"	3203	3036	0.29
12	A"	1487	1410	13.16
13	A"	1062	1007	1.69
14	A"	518	491	2.47
15	A"	156	148	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.535	0.000
C2	1.485	0.718	0.000
O3	-0.842	1.376	0.000
Cl4	-0.453	-1.222	0.000
H5	1.715	1.780	0.000
H6	1.907	0.234	0.879
H7	1.907	0.234	-0.879

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4965	1.1901	1.8147	2.1193	2.1210	2.1210
C2	1.4965		2.4180	2.7430	1.0866	1.0885	1.0885
O3	1.1901	2.4180		2.6275	2.5880	3.1033	3.1033
Cl4	1.8147	2.7430	2.6275		3.7036	2.9093	2.9093
H5	2.1193	1.0866	2.5880	3.7036		1.7890	1.7890
H6	2.1210	1.0885	3.1033	2.9093	1.7890		1.7583
H7	2.1210	1.0885	3.1033	2.9093	1.7890	1.7583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.236	C1	C2	H6	109.257
C1	C2	H7	109.257	C2	C1	O3	127.962
C2	C1	Cl4	111.509	O3	C1	Cl4	120.530
H5	C2	H6	110.665	H5	C2	H7	110.665
H6	C2	H7	107.728

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

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