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	hartrees
Energy at 0K	-613.377952
Energy at 298.15K	-613.381237
HF Energy	-613.377952
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3044	3.46
2	A'	3098	2939	0.36
3	A'	1951	1851	312.25
4	A'	1502	1425	13.79
5	A'	1432	1358	29.45
6	A'	1147	1088	165.40
7	A'	987	936	64.48
8	A'	628	596	132.09
9	A'	456	433	13.38
10	A'	354	335	1.30
11	A"	3183	3019	0.35
12	A"	1500	1423	13.87
13	A"	1067	1012	5.33
14	A"	525	498	2.70
15	A"	140	132	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.537	0.000
C2	1.488	0.726	0.000
O3	-0.844	1.367	0.000
Cl4	-0.454	-1.224	0.000
H5	1.708	1.795	0.000
H6	1.918	0.247	0.883
H7	1.918	0.247	-0.883

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4995	1.1832	1.8184	2.1214	2.1318	2.1318
C2	1.4995		2.4177	2.7519	1.0910	1.0934	1.0934
O3	1.1832	2.4177		2.6194	2.5879	3.1086	3.1086
Cl4	1.8184	2.7519	2.6194		3.7132	2.9279	2.9279
H5	2.1214	1.0910	2.5879	3.7132		1.7943	1.7943
H6	2.1318	1.0934	3.1086	2.9279	1.7943		1.7664
H7	2.1318	1.0934	3.1086	2.9279	1.7943	1.7664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	108.928	C1	C2	H6	109.614
C1	C2	H7	109.614	C2	C1	O3	128.244
C2	C1	Cl4	111.710	O3	C1	Cl4	120.046
H5	C2	H6	110.457	H5	C2	H7	110.457
H6	C2	H7	107.757

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

using model chemistry: wB97X-D/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	0.318
2	C	-0.572
3	O	-0.341
4	Cl	-0.074
5	H	0.220
6	H	0.224
7	H	0.224

	x	y	z	Total
	2.887	0.361	0.000	2.909
CHELPG
AIM
ESP

	x	y	z
x	4.857	0.386	0.000
y	0.386	6.651	0.000
z	0.000	0.000	3.202

<r²>	101.629
(<r²>)^1/2	10.081

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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