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	hartrees
Energy at 0K	-606.326007
Energy at 298.15K	-606.328854
Nuclear repulsion energy	141.651784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3383	3130	1.37
2	A'	3207	2967	4.89
3	A'	1850	1712	70.64
4	A'	1591	1472	10.89
5	A'	1470	1360	5.33
6	A'	1133	1048	82.99
7	A'	955	884	57.68
8	A'	604	558	60.71
9	A'	413	382	4.43
10	A'	304	281	2.66
11	A"	3368	3116	2.17
12	A"	1585	1466	6.40
13	A"	1068	988	6.16
14	A"	460	425	0.93
15	A"	113	104	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.579	0.000
C2	1.558	0.725	0.000
O3	-0.875	1.467	0.000
Cl4	-0.478	-1.283	0.000
H5	1.830	1.801	0.000
H6	1.973	0.227	0.901
H7	1.973	0.227	-0.901

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.5648	1.2464	1.9224	2.2006	2.1979	2.1979
C2	1.5648		2.5433	2.8597	1.1098	1.1104	1.1104
O3	1.2464	2.5433		2.7784	2.7254	3.2344	3.2344
Cl4	1.9224	2.8597	2.7784		3.8521	3.0172	3.0172
H5	2.2006	1.1098	2.7254	3.8521		1.8193	1.8193
H6	2.1979	1.1104	3.2344	3.0172	1.8193		1.8028
H7	2.1979	1.1104	3.2344	3.0172	1.8193	1.8028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.548	C1	C2	H6	109.311
C1	C2	H7	109.311	C2	C1	O3	129.215
C2	C1	Cl4	109.757	O3	C1	Cl4	121.027
H5	C2	H6	110.054	H5	C2	H7	110.054
H6	C2	H7	108.541

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

using model chemistry: BLYP/STO-3G

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	0.189
2	C	-0.218
3	O	-0.105
4	Cl	-0.189
5	H	0.102
6	H	0.111
7	H	0.111

	x	y	z	Total
	2.191	1.562	0.000	2.690
CHELPG
AIM
ESP

	x	y	z
x	2.641	0.373	0.000
y	0.373	4.360	0.000
z	0.000	0.000	1.265

<r²>	108.532
(<r²>)^1/2	10.418

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

using model chemistry: BLYP/STO-3G

States and conformations

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