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	hartrees
Energy at 0K	-612.442662
Energy at 298.15K	-612.445974
HF Energy	-611.833880
Nuclear repulsion energy	148.741531

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3279	3064	2.97
2	A'	3152	2946	0.30
3	A'	1868	1746	224.10
4	A'	1525	1425	12.60
5	A'	1443	1349	22.85
6	A'	1158	1082	160.29
7	A'	998	933	57.95
8	A'	627	586	134.36
9	A'	455	425	16.97
10	A'	355	332	0.73
11	A"	3253	3040	0.33
12	A"	1529	1429	10.92
13	A"	1077	1006	2.75
14	A"	525	491	2.63
15	A"	145	136	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.523	0.000
C2	1.486	0.714	0.000
O3	-0.843	1.376	0.000
Cl4	-0.453	-1.216	0.000
H5	1.703	1.776	0.000
H6	1.912	0.237	0.879
H7	1.912	0.237	-0.879

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4978	1.1997	1.7970	2.1143	2.1239	2.1239
C2	1.4978		2.4211	2.7353	1.0845	1.0867	1.0867
O3	1.1997	2.4211		2.6219	2.5769	3.1082	3.1082
Cl4	1.7970	2.7353	2.6219		3.6880	2.9121	2.9121
H5	2.1143	1.0845	2.5769	3.6880		1.7843	1.7843
H6	2.1239	1.0867	3.1082	2.9121	1.7843		1.7575
H7	2.1239	1.0867	3.1082	2.9121	1.7843	1.7575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	108.867	C1	C2	H6	109.494
C1	C2	H7	109.494	C2	C1	O3	127.316
C2	C1	Cl4	111.916	O3	C1	Cl4	120.768
H5	C2	H6	110.523	H5	C2	H7	110.523
H6	C2	H7	107.925

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G**

States and conformations

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