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	hartrees
Energy at 0K	-612.473065
Energy at 298.15K	-612.476405
HF Energy	-611.839912
Nuclear repulsion energy	149.380399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3272	3048	3.99
2	A'	3154	2938	0.80
3	A'	1929	1798	319.23
4	A'	1524	1420	12.45
5	A'	1456	1356	21.32
6	A'	1172	1092	167.08
7	A'	1010	941	50.79
8	A'	650	605	119.65
9	A'	477	445	7.84
10	A'	357	333	1.06
11	A"	3243	3021	1.14
12	A"	1522	1418	11.69
13	A"	1081	1007	1.48
14	A"	533	496	2.86
15	A"	133	124	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.528	0.000
C2	1.485	0.726	0.000
O3	-0.847	1.358	0.000
Cl4	-0.450	-1.217	0.000
H5	1.697	1.790	0.000
H6	1.912	0.251	0.878
H7	1.912	0.251	-0.878

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4981	1.1861	1.8021	2.1148	2.1222	2.1222
C2	1.4981		2.4159	2.7425	1.0842	1.0861	1.0861
O3	1.1861	2.4159		2.6057	2.5804	3.0997	3.0997
Cl4	1.8021	2.7425	2.6057		3.6947	2.9167	2.9167
H5	2.1148	1.0842	2.5804	3.6947		1.7844	1.7844
H6	2.1222	1.0861	3.0997	2.9167	1.7844		1.7569
H7	2.1222	1.0861	3.0997	2.9167	1.7844	1.7569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	108.905	C1	C2	H6	109.374
C1	C2	H7	109.374	C2	C1	O3	127.954
C2	C1	Cl4	112.078	O3	C1	Cl4	119.968
H5	C2	H6	110.605	H5	C2	H7	110.605
H6	C2	H7	107.956

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

using model chemistry: MP3=FULL/6-31+G**

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: MP3=FULL/6-31+G**

States and conformations

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