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	hartrees
Energy at 0K	-610.485319
Energy at 298.15K	-610.488555
Nuclear repulsion energy	147.497164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3047	3.09
2	A'	3090	2951	0.84
3	A'	1858	1774	221.68
4	A'	1512	1444	17.29
5	A'	1440	1375	45.30
6	A'	1124	1073	117.47
7	A'	947	904	89.44
8	A'	562	537	137.49
9	A'	410	391	32.72
10	A'	348	332	0.46
11	A"	3166	3023	0.13
12	A"	1524	1455	19.91
13	A"	1089	1040	8.32
14	A"	534	510	0.77
15	A"	157	150	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.556	0.000
C2	1.491	0.690	0.000
O3	-0.849	1.405	0.000
Cl4	-0.454	-1.226	0.000
H5	1.765	1.745	0.000
H6	1.899	0.191	0.883
H7	1.899	0.191	-0.883

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4968	1.2004	1.8395	2.1276	2.1259	2.1259
C2	1.4968		2.4469	2.7298	1.0904	1.0929	1.0929
O3	1.2004	2.4469		2.6606	2.6359	3.1314	3.1314
Cl4	1.8395	2.7298	2.6606		3.7081	2.8851	2.8851
H5	2.1276	1.0904	2.6359	3.7081		1.7923	1.7923
H6	2.1259	1.0929	3.1314	2.8851	1.7923		1.7654
H7	2.1259	1.0929	3.1314	2.8851	1.7923	1.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.648	C1	C2	H6	109.361
C1	C2	H7	109.361	C2	C1	O3	129.919
C2	C1	Cl4	109.387	O3	C1	Cl4	120.695
H5	C2	H6	110.351	H5	C2	H7	110.351
H6	C2	H7	107.735

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

using model chemistry: B1B95/3-21G*

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	0.324
2	C	-0.688
3	O	-0.374
4	Cl	-0.070
5	H	0.261
6	H	0.273
7	H	0.273

	x	y	z	Total
	2.926	0.581	0.000	2.983
CHELPG
AIM
ESP

	x	y	z
x	4.582	0.440	0.000
y	0.440	6.451	0.000
z	0.000	0.000	2.842

<r²>	102.655
(<r²>)^1/2	10.132

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

using model chemistry: B1B95/3-21G*

States and conformations

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