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	hartrees
Energy at 0K	-613.080899
Energy at 298.15K	-613.084046
Nuclear repulsion energy	147.509452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3108	3076	4.88
2	A'	2998	2967	0.29
3	A'	1865	1846	249.67
4	A'	1409	1394	11.40
5	A'	1327	1314	25.02
6	A'	1074	1063	147.49
7	A'	934	924	47.41
8	A'	585	579	119.48
9	A'	418	414	18.49
10	A'	331	328	1.80
11	A"	3079	3048	0.00
12	A"	1411	1397	11.00
13	A"	1001	991	3.87
14	A"	503	497	0.99
15	A"	131	130	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.548	0.000
C2	1.492	0.718	0.000
O3	-0.846	1.387	0.000
Cl4	-0.456	-1.231	0.000
H5	1.739	1.789	0.000
H6	1.919	0.223	0.885
H7	1.919	0.223	-0.885

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.5014	1.1915	1.8367	2.1360	2.1380	2.1380
C2	1.5014		2.4316	2.7559	1.0985	1.1008	1.1008
O3	1.1915	2.4316		2.6467	2.6161	3.1280	3.1280
Cl4	1.8367	2.7559	2.6467		3.7333	2.9219	2.9219
H5	2.1360	1.0985	2.6161	3.7333		1.8080	1.8080
H6	2.1380	1.1008	3.1280	2.9219	1.8080		1.7705
H7	2.1380	1.1008	3.1280	2.9219	1.8080	1.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.510	C1	C2	H6	109.532
C1	C2	H7	109.532	C2	C1	O3	128.741
C2	C1	Cl4	110.897	O3	C1	Cl4	120.362
H5	C2	H6	110.584	H5	C2	H7	110.584
H6	C2	H7	107.060

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.309
2	C	-0.486
3	O	-0.177
4	Cl	-0.186
5	H	0.169
6	H	0.185
7	H	0.185

	x	y	z	Total
	2.678	0.517	0.000	2.727
CHELPG
AIM
ESP

	x	y	z
x	5.675	0.545	0.000
y	0.545	7.284	0.000
z	0.000	0.000	3.855

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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