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	hartrees
Energy at 0K	-612.559377
Energy at 298.15K	-612.562671
HF Energy	-611.852089
Nuclear repulsion energy	148.829024

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3243	3063	2.00
2	A'	3122	2949	0.35
3	A'	1880	1775	230.60
4	A'	1487	1404	11.94
5	A'	1404	1326	23.11
6	A'	1128	1065	159.80
7	A'	977	923	54.34
8	A'	611	577	139.78
9	A'	445	420	18.48
10	A'	347	328	0.63
11	A"	3222	3043	0.19
12	A"	1492	1410	11.21
13	A"	1054	995	3.67
14	A"	525	496	1.93
15	A"	155	146	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.541	0.000
C2	1.488	0.702	0.000
O3	-0.840	1.379	0.000
Cl4	-0.456	-1.216	0.000
H5	1.728	1.764	0.000
H6	1.903	0.212	0.880
H7	1.903	0.212	-0.880

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4963	1.1863	1.8154	2.1166	2.1226	2.1226
C2	1.4963		2.4235	2.7307	1.0882	1.0899	1.0899
O3	1.1863	2.4235		2.6237	2.5959	3.1079	3.1079
Cl4	1.8154	2.7307	2.6237		3.6942	2.8949	2.8949
H5	2.1166	1.0882	2.5959	3.6942		1.7922	1.7922
H6	2.1226	1.0899	3.1079	2.8949	1.7922		1.7607
H7	2.1226	1.0899	3.1079	2.8949	1.7922	1.7607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	108.943	C1	C2	H6	109.316
C1	C2	H7	109.316	C2	C1	O3	128.856
C2	C1	Cl4	110.723	O3	C1	Cl4	120.421
H5	C2	H6	110.745	H5	C2	H7	110.745
H6	C2	H7	107.749

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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