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	hartrees
Energy at 0K	-612.546563
Energy at 298.15K	-612.549909
Nuclear repulsion energy	148.726735

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3185	3039	5.60
2	A'	3080	2938	1.42
3	A'	1895	1808	282.29
4	A'	1486	1418	10.32
5	A'	1422	1356	19.29
6	A'	1145	1093	159.47
7	A'	985	940	61.64
8	A'	627	598	130.89
9	A'	461	440	12.02
10	A'	350	334	0.79
11	A"	3162	3017	2.28
12	A"	1496	1427	10.22
13	A"	1063	1014	2.32
14	A"	526	502	2.68
15	A"	162	155	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.527	0.000
C2	1.498	0.705	0.000
O3	-0.828	1.376	0.000
Cl4	-0.467	-1.212	0.000
H5	1.730	1.772	0.000
H6	1.920	0.219	0.884
H7	1.920	0.219	-0.884

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.5084	1.1858	1.8008	2.1314	2.1362	2.1362
C2	1.5084		2.4204	2.7454	1.0919	1.0938	1.0938
O3	1.1858	2.4204		2.6134	2.5880	3.1098	3.1098
Cl4	1.8008	2.7454	2.6134		3.7058	2.9205	2.9205
H5	2.1314	1.0919	2.5880	3.7058		1.7971	1.7971
H6	2.1362	1.0938	3.1098	2.9205	1.7971		1.7684
H7	2.1362	1.0938	3.1098	2.9205	1.7971	1.7684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.055	C1	C2	H6	109.319
C1	C2	H7	109.319	C2	C1	O3	127.473
C2	C1	Cl4	111.818	O3	C1	Cl4	120.709
H5	C2	H6	110.622	H5	C2	H7	110.622
H6	C2	H7	107.878

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

using model chemistry: QCISD/6-311G**

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: QCISD/6-311G**

States and conformations

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