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	hartrees
Energy at 0K	-613.422153
Energy at 298.15K	-613.425398
Nuclear repulsion energy	149.011839

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3216	3053	3.55
2	A'	3103	2945	0.20
3	A'	1947	1848	304.80
4	A'	1489	1413	13.80
5	A'	1412	1340	29.60
6	A'	1133	1076	172.74
7	A'	982	932	50.37
8	A'	617	585	135.20
9	A'	447	424	16.90
10	A'	343	325	1.08
11	A"	3185	3024	0.12
12	A"	1492	1416	13.29
13	A"	1055	1001	4.98
14	A"	520	493	2.19
15	A"	136	130	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.531	0.000
C2	1.483	0.716	0.000
O3	-0.838	1.367	0.000
Cl4	-0.455	-1.216	0.000
H5	1.710	1.781	0.000
H6	1.913	0.235	0.880
H7	1.913	0.235	-0.880

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4945	1.1839	1.8049	2.1188	2.1268	2.1268
C2	1.4945		2.4102	2.7366	1.0890	1.0915	1.0915
O3	1.1839	2.4102		2.6116	2.5813	3.1023	3.1023
Cl4	1.8049	2.7366	2.6116		3.6976	2.9139	2.9139
H5	2.1188	1.0890	2.5813	3.6976		1.7904	1.7904
H6	2.1268	1.0915	3.1023	2.9139	1.7904		1.7606
H7	2.1268	1.0915	3.1023	2.9139	1.7904	1.7606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.188	C1	C2	H6	109.672
C1	C2	H7	109.672	C2	C1	O3	127.893
C2	C1	Cl4	111.733	O3	C1	Cl4	120.374
H5	C2	H6	110.389	H5	C2	H7	110.389
H6	C2	H7	107.512

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

using model chemistry: B1B95/6-31G*

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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Number	Element	Mulliken
1	C	0.299
2	C	-0.559
3	O	-0.334
4	Cl	-0.065
5	H	0.216
6	H	0.222
7	H	0.222

	x	y	z	Total
	2.831	0.333	0.000	2.850
CHELPG
AIM
ESP

	x	y	z
x	4.888	0.402	0.000
y	0.402	6.657	0.000
z	0.000	0.000	3.189

<r²>	101.023
(<r²>)^1/2	10.051

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

using model chemistry: B1B95/6-31G*

States and conformations

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