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	hartrees
Energy at 0K	-613.125113
Energy at 298.15K	-613.128356
HF Energy	-612.935488
Nuclear repulsion energy	148.025003

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3213	3050	4.07
2	A'	3107	2949	0.37
3	A'	1891	1795	266.55
4	A'	1512	1435	13.87
5	A'	1435	1362	21.91
6	A'	1144	1086	149.69
7	A'	982	933	67.87
8	A'	609	578	135.84
9	A'	438	416	21.51
10	A'	347	329	1.29
11	A"	3187	3025	0.45
12	A"	1515	1438	11.88
13	A"	1074	1019	3.91
14	A"	519	493	2.63
15	A"	137	130	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.541	0.000
C2	1.490	0.725	0.000
O3	-0.845	1.379	0.000
Cl4	-0.455	-1.230	0.000
H5	1.714	1.791	0.000
H6	1.919	0.244	0.882
H7	1.919	0.244	-0.882

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.5012	1.1904	1.8280	2.1219	2.1325	2.1325
C2	1.5012		2.4246	2.7573	1.0898	1.0920	1.0920
O3	1.1904	2.4246		2.6382	2.5919	3.1150	3.1150
Cl4	1.8280	2.7573	2.6382		3.7192	2.9302	2.9302
H5	2.1219	1.0898	2.5919	3.7192		1.7923	1.7923
H6	2.1325	1.0920	3.1150	2.9302	1.7923		1.7636
H7	2.1325	1.0920	3.1150	2.9302	1.7923	1.7636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	108.926	C1	C2	H6	109.630
C1	C2	H7	109.630	C2	C1	O3	128.158
C2	C1	Cl4	111.455	O3	C1	Cl4	120.387
H5	C2	H6	110.462	H5	C2	H7	110.462
H6	C2	H7	107.714

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

using model chemistry: B2PLYP/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	0.313
2	C	-0.528
3	O	-0.325
4	Cl	-0.083
5	H	0.203
6	H	0.210
7	H	0.210

	x	y	z	Total
	2.806	0.427	0.000	2.838
CHELPG
AIM
ESP

	x	y	z
x	4.841	0.393	0.000
y	0.393	6.786	0.000
z	0.000	0.000	3.170

<r²>	102.385
(<r²>)^1/2	10.119

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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