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	hartrees
Energy at 0K	-43.656431
Energy at 298.15K	-43.659706
HF Energy	-43.107415
Nuclear repulsion energy	59.417556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	3076	7.60
2	A'	3112	2954	3.36
3	A'	1841	1748	272.75
4	A'	1493	1417	13.95
5	A'	1426	1354	20.99
6	A'	1150	1092	165.91
7	A'	988	938	60.27
8	A'	619	588	139.45
9	A'	449	426	14.12
10	A'	346	328	0.92
11	A"	3218	3055	4.00
12	A"	1495	1419	13.91
13	A"	1069	1015	3.32
14	A"	515	489	1.71
15	A"	152	144	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.528	0.000
C2	1.514	0.713	0.000
O3	-0.852	1.393	0.000
Cl4	-0.463	-1.225	0.000
H5	1.738	1.791	0.000
H6	1.936	0.224	0.893
H7	1.936	0.224	-0.893

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.5257	1.2143	1.8131	2.1485	2.1539	2.1539
C2	1.5257		2.4622	2.7692	1.1007	1.1020	1.1020
O3	1.2143	2.4622		2.6466	2.6206	3.1527	3.1527
Cl4	1.8131	2.7692	2.6466		3.7340	2.9423	2.9423
H5	2.1485	1.1007	2.6206	3.7340		1.8141	1.8141
H6	2.1539	1.1020	3.1527	2.9423	1.8141		1.7858
H7	2.1539	1.1020	3.1527	2.9423	1.8141	1.7858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	108.701	C1	C2	H6	109.042
C1	C2	H7	109.042	C2	C1	O3	127.594
C2	C1	Cl4	111.791	O3	C1	Cl4	120.615
H5	C2	H6	110.893	H5	C2	H7	110.893
H6	C2	H7	108.234

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

using model chemistry: MP2/CEP-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: MP2/CEP-31G*

States and conformations

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