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	hartrees
Energy at 0K	-612.445259
Energy at 298.15K	-612.448582
HF Energy	-611.829398
Nuclear repulsion energy	148.817239

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	3044	3.86
2	A'	3097	2941	0.65
3	A'	1912	1816	257.37
4	A'	1518	1442	13.17
5	A'	1450	1377	24.58
6	A'	1167	1109	162.72
7	A'	1006	955	49.96
8	A'	640	608	120.26
9	A'	468	445	9.24
10	A'	355	337	0.96
11	A"	3177	3018	1.29
12	A"	1518	1442	12.09
13	A"	1085	1031	3.32
14	A"	530	503	3.22
15	A"	143	136	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.532	0.000
C2	1.489	0.720	0.000
O3	-0.845	1.370	0.000
Cl4	-0.454	-1.220	0.000
H5	1.709	1.790	0.000
H6	1.919	0.241	0.885
H7	1.919	0.241	-0.885

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.5007	1.1901	1.8098	2.1218	2.1332	2.1332
C2	1.5007		2.4224	2.7458	1.0925	1.0945	1.0945
O3	1.1901	2.4224		2.6196	2.5874	3.1139	3.1139
Cl4	1.8098	2.7458	2.6196		3.7065	2.9239	2.9239
H5	2.1218	1.0925	2.5874	3.7065		1.7967	1.7967
H6	2.1332	1.0945	3.1139	2.9239	1.7967		1.7700
H7	2.1332	1.0945	3.1139	2.9239	1.7967	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	108.797	C1	C2	H6	109.574
C1	C2	H7	109.574	C2	C1	O3	128.009
C2	C1	Cl4	111.736	O3	C1	Cl4	120.255
H5	C2	H6	110.481	H5	C2	H7	110.481
H6	C2	H7	107.920

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

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

States and conformations

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