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	hartrees
Energy at 0K	-612.471687
Energy at 298.15K	-612.475001
HF Energy	-611.864655
Nuclear repulsion energy	148.039640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	3080	2.81
2	A'	3112	2957	0.85
3	A'	1877	1784	239.68
4	A'	1463	1391	12.22
5	A'	1387	1318	24.35
6	A'	1129	1073	163.05
7	A'	981	932	45.68
8	A'	611	580	134.29
9	A'	443	421	20.54
10	A'	351	334	0.78
11	A"	3219	3059	0.04
12	A"	1472	1399	11.97
13	A"	1043	992	3.28
14	A"	523	497	1.76
15	A"	164	156	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.537	0.000
C2	1.495	0.701	0.000
O3	-0.837	1.390	0.000
Cl4	-0.462	-1.219	0.000
H5	1.744	1.770	0.000
H6	1.913	0.205	0.888
H7	1.913	0.205	-0.888

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.5041	1.1946	1.8161	2.1359	2.1353	2.1353
C2	1.5041		2.4314	2.7415	1.0979	1.0997	1.0997
O3	1.1946	2.4314		2.6360	2.6085	3.1232	3.1232
Cl4	1.8161	2.7415	2.6360		3.7151	2.9082	2.9082
H5	2.1359	1.0979	2.6085	3.7151		1.8075	1.8075
H6	2.1353	1.0997	3.1232	2.9082	1.8075		1.7763
H7	2.1353	1.0997	3.1232	2.9082	1.8075	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.352	C1	C2	H6	109.197
C1	C2	H7	109.197	C2	C1	O3	128.205
C2	C1	Cl4	110.974	O3	C1	Cl4	120.821
H5	C2	H6	110.667	H5	C2	H7	110.667
H6	C2	H7	107.724

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

using model chemistry: MP2=FULL/cc-pVDZ

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-pVDZ

States and conformations

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