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	hartrees
Energy at 0K	-613.441440
Energy at 298.15K	-613.444679
Nuclear repulsion energy	149.199511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3192	3057	4.17
2	A'	3077	2947	0.28
3	A'	1936	1854	289.23
4	A'	1452	1391	11.45
5	A'	1375	1317	25.25
6	A'	1111	1064	165.32
7	A'	965	924	46.39
8	A'	607	582	131.43
9	A'	442	423	15.76
10	A'	337	322	1.15
11	A"	3165	3031	0.02
12	A"	1457	1395	11.12
13	A"	1035	991	4.15
14	A"	520	498	1.88
15	A"	140	134	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.536	0.000
C2	1.484	0.707	0.000
O3	-0.834	1.369	0.000
Cl4	-0.457	-1.213	0.000
H5	1.725	1.769	0.000
H6	1.905	0.218	0.879
H7	1.905	0.218	-0.879

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4936	1.1789	1.8070	2.1203	2.1221	2.1221
C2	1.4936		2.4106	2.7297	1.0888	1.0910	1.0910
O3	1.1789	2.4106		2.6086	2.5902	3.0987	3.0987
Cl4	1.8070	2.7297	2.6086		3.6944	2.8976	2.8976
H5	2.1203	1.0888	2.5902	3.6944		1.7924	1.7924
H6	2.1221	1.0910	3.0987	2.8976	1.7924		1.7584
H7	2.1221	1.0910	3.0987	2.8976	1.7924	1.7584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.381	C1	C2	H6	109.392
C1	C2	H7	109.392	C2	C1	O3	128.455
C2	C1	Cl4	111.236	O3	C1	Cl4	120.309
H5	C2	H6	110.626	H5	C2	H7	110.626
H6	C2	H7	107.388

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

using model chemistry: B1B95/6-31G(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	0.344
2	C	-0.481
3	O	-0.219
4	Cl	-0.183
5	H	0.171
6	H	0.184
7	H	0.184

	x	y	z	Total
	2.716	0.353	0.000	2.739
CHELPG
AIM
ESP

	x	y	z
x	5.449	0.475	0.000
y	0.475	6.939	0.000
z	0.000	0.000	3.786

<r²>	100.657
(<r²>)^1/2	10.033

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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