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	hartrees
Energy at 0K	-43.699751
Energy at 298.15K	-43.703026
HF Energy	-43.115669
Nuclear repulsion energy	59.665954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3069	4.68
2	A'	3093	2947	1.48
3	A'	1810	1725	261.13
4	A'	1505	1434	15.78
5	A'	1430	1363	23.76
6	A'	1144	1090	150.08
7	A'	977	931	71.99
8	A'	615	586	139.49
9	A'	444	423	16.57
10	A'	346	330	0.97
11	A"	3196	3045	1.34
12	A"	1503	1432	14.24
13	A"	1066	1015	1.43
14	A"	508	484	2.15
15	A"	150	143	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.532	0.000
C2	1.503	0.718	0.000
O3	-0.852	1.387	0.000
Cl4	-0.457	-1.227	0.000
H5	1.726	1.787	0.000
H6	1.924	0.233	0.884
H7	1.924	0.233	-0.884

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.5149	1.2068	1.8175	2.1332	2.1387	2.1387
C2	1.5149		2.4487	2.7619	1.0910	1.0929	1.0929
O3	1.2068	2.4487		2.6431	2.6086	3.1340	3.1340
Cl4	1.8175	2.7619	2.6431		3.7208	2.9300	2.9300
H5	2.1332	1.0910	2.6086	3.7208		1.7985	1.7985
H6	2.1387	1.0929	3.1340	2.9300	1.7985		1.7684
H7	2.1387	1.0929	3.1340	2.9300	1.7985	1.7684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	108.800	C1	C2	H6	109.122
C1	C2	H7	109.122	C2	C1	O3	127.872
C2	C1	Cl4	111.632	O3	C1	Cl4	120.496
H5	C2	H6	110.882	H5	C2	H7	110.882
H6	C2	H7	107.998

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

using model chemistry: MP2/CEP-121G*

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/CEP-121G*

States and conformations

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