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	hartrees
Energy at 0K	-612.418609
Energy at 298.15K	-612.421940
HF Energy	-611.829576
Nuclear repulsion energy	148.870743

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	3040	3.48
2	A'	3102	2936	0.55
3	A'	1929	1826	257.87
4	A'	1520	1439	13.10
5	A'	1451	1374	25.60
6	A'	1170	1108	165.74
7	A'	1009	955	47.82
8	A'	644	610	118.56
9	A'	472	447	8.64
10	A'	355	336	0.93
11	A"	3185	3014	1.08
12	A"	1519	1438	12.22
13	A"	1086	1028	3.39
14	A"	530	502	3.24
15	A"	144	137	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.531	0.000
C2	1.490	0.721	0.000
O3	-0.844	1.368	0.000
Cl4	-0.455	-1.219	0.000
H5	1.707	1.791	0.000
H6	1.920	0.242	0.885
H7	1.920	0.242	-0.885

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.5016	1.1886	1.8084	2.1220	2.1343	2.1343
C2	1.5016		2.4218	2.7467	1.0926	1.0946	1.0946
O3	1.1886	2.4218		2.6162	2.5863	3.1134	3.1134
Cl4	1.8084	2.7467	2.6162		3.7065	2.9260	2.9260
H5	2.1220	1.0926	2.5863	3.7065		1.7968	1.7968
H6	2.1343	1.0946	3.1134	2.9260	1.7968		1.7704
H7	2.1343	1.0946	3.1134	2.9260	1.7968	1.7704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	108.748	C1	C2	H6	109.591
C1	C2	H7	109.591	C2	C1	O3	127.996
C2	C1	Cl4	111.824	O3	C1	Cl4	120.181
H5	C2	H6	110.481	H5	C2	H7	110.481
H6	C2	H7	107.937

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

using model chemistry: CCD/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: CCD/6-31G*

States and conformations

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