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	hartrees
Energy at 0K	-612.424272
Energy at 298.15K	-612.427589
HF Energy	-611.829255
Nuclear repulsion energy	148.679921

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3025	3.89
2	A'	3096	2924	0.69
3	A'	1908	1801	256.88
4	A'	1518	1433	13.20
5	A'	1449	1368	23.83
6	A'	1166	1101	162.31
7	A'	1004	948	50.54
8	A'	639	604	120.44
9	A'	467	441	9.22
10	A'	353	334	0.98
11	A"	3177	3000	1.33
12	A"	1517	1433	11.98
13	A"	1084	1024	3.23
14	A"	527	498	3.25
15	A"	143	135	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.532	0.000
C2	1.491	0.721	0.000
O3	-0.845	1.371	0.000
Cl4	-0.455	-1.221	0.000
H5	1.710	1.791	0.000
H6	1.921	0.241	0.885
H7	1.921	0.241	-0.885

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.5024	1.1910	1.8115	2.1233	2.1349	2.1349
C2	1.5024		2.4245	2.7489	1.0928	1.0948	1.0948
O3	1.1910	2.4245		2.6220	2.5889	3.1162	3.1162
Cl4	1.8115	2.7489	2.6220		3.7096	2.9271	2.9271
H5	2.1233	1.0928	2.5889	3.7096		1.7973	1.7973
H6	2.1349	1.0948	3.1162	2.9271	1.7973		1.7707
H7	2.1349	1.0948	3.1162	2.9271	1.7973	1.7707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	108.771	C1	C2	H6	109.574
C1	C2	H7	109.574	C2	C1	O3	127.986
C2	C1	Cl4	111.753	O3	C1	Cl4	120.261
H5	C2	H6	110.486	H5	C2	H7	110.486
H6	C2	H7	107.936

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

using model chemistry: CCSD/6-31G*

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/6-31G*

States and conformations

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