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	hartrees
Energy at 0K	-43.118464
Energy at 298.15K	-43.121900
Nuclear repulsion energy	60.445072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3329	3007	11.89
2	A'	3220	2909	4.82
3	A'	2028	1832	454.23
4	A'	1598	1444	12.51
5	A'	1536	1388	12.64
6	A'	1218	1100	178.27
7	A'	1039	939	87.39
8	A'	661	597	155.46
9	A'	495	447	8.92
10	A'	362	327	1.09
11	A"	3304	2985	8.37
12	A"	1601	1446	10.70
13	A"	1149	1038	2.22
14	A"	561	506	7.90
15	A"	151	137	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.273	0.000
C2	1.393	-0.320	0.000
O3	-0.291	1.409	0.000
Cl4	-1.283	-0.982	0.000
H5	2.112	0.489	0.000
H6	1.520	-0.942	0.878
H7	1.520	-0.942	-0.878

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.5145	1.1722	1.7951	2.1232	2.1357	2.1357
C2	1.5145		2.4137	2.7573	1.0821	1.0840	1.0840
O3	1.1722	2.4137		2.5886	2.5732	3.0953	3.0953
Cl4	1.7951	2.7573	2.5886		3.7003	2.9383	2.9383
H5	2.1232	1.0821	2.5732	3.7003		1.7805	1.7805
H6	2.1357	1.0840	3.0953	2.9383	1.7805		1.7567
H7	2.1357	1.0840	3.0953	2.9383	1.7805	1.7567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	108.561	C1	C2	H6	109.435
C1	C2	H7	109.435	C2	C1	O3	127.432
C2	C1	Cl4	112.563	O3	C1	Cl4	120.005
H5	C2	H6	110.570	H5	C2	H7	110.570
H6	C2	H7	108.254

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

using model chemistry: HF/CEP-121G*

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	0.406
2	C	-0.537
3	O	-0.296
4	Cl	-0.189
5	H	0.207
6	H	0.205
7	H	0.205

	x	y	z	Total
	2.722	-1.477	0.000	3.097
CHELPG
AIM
ESP

	x	y	z
x	5.634	0.838	0.000
y	0.838	5.911	0.000
z	0.000	0.000	3.520

<r²>	70.821
(<r²>)^1/2	8.416

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

using model chemistry: HF/CEP-121G*

States and conformations

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