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	hartrees
Energy at 0K	-612.756195
Energy at 298.15K	-612.759526
HF Energy	-611.926976
Nuclear repulsion energy	149.577669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3055	3.04
2	A'	3115	2957	0.33
3	A'	1866	1772	248.21
4	A'	1489	1413	12.83
5	A'	1403	1332	25.75
6	A'	1134	1077	161.63
7	A'	983	933	49.08
8	A'	619	587	134.03
9	A'	452	429	18.18
10	A'	352	334	0.68
11	A"	3193	3031	0.00
12	A"	1496	1421	12.33
13	A"	1053	1000	2.60
14	A"	532	505	1.70
15	A"	156	148	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.537	0.000
C2	1.476	0.704	0.000
O3	-0.837	1.374	0.000
Cl4	-0.450	-1.214	0.000
H5	1.714	1.759	0.000
H6	1.888	0.216	0.876
H7	1.888	0.216	-0.876

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4857	1.1837	1.8080	2.1052	2.1056	2.1056
C2	1.4857		2.4086	2.7181	1.0818	1.0836	1.0836
O3	1.1837	2.4086		2.6168	2.5802	3.0875	3.0875
Cl4	1.8080	2.7181	2.6168		3.6773	2.8766	2.8766
H5	2.1052	1.0818	2.5802	3.6773		1.7830	1.7830
H6	2.1056	1.0836	3.0875	2.8766	1.7830		1.7514
H7	2.1056	1.0836	3.0875	2.8766	1.7830	1.7514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.142	C1	C2	H6	109.068
C1	C2	H7	109.068	C2	C1	O3	128.571
C2	C1	Cl4	110.845	O3	C1	Cl4	120.584
H5	C2	H6	110.849	H5	C2	H7	110.849
H6	C2	H7	107.823

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

using model chemistry: MP2=FULL/cc-pVTZ

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=FULL/cc-pVTZ

States and conformations

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