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	hartrees
Energy at 0K	-610.397405
Energy at 298.15K	-610.400577
Nuclear repulsion energy	143.761859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3053	3.62
2	A'	3078	2970	1.84
3	A'	1904	1837	256.75
4	A'	1519	1466	15.14
5	A'	1446	1395	41.89
6	A'	1121	1081	107.45
7	A'	927	894	91.54
8	A'	539	520	137.70
9	A'	375	362	34.03
10	A'	327	316	1.64
11	A"	3149	3038	0.65
12	A"	1527	1473	17.30
13	A"	1095	1057	9.03
14	A"	511	493	1.26
15	A"	170	164	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.633	0.000
C2	1.492	0.738	0.000
O3	-0.878	1.439	0.000
Cl4	-0.441	-1.293	0.000
H5	1.789	1.789	0.000
H6	1.887	0.228	0.883
H7	1.887	0.228	-0.883

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4960	1.1925	1.9758	2.1307	2.1223	2.1223
C2	1.4960		2.4721	2.8040	1.0927	1.0937	1.0937
O3	1.1925	2.4721		2.7675	2.6905	3.1453	3.1453
Cl4	1.9758	2.8040	2.7675		3.8048	2.9173	2.9173
H5	2.1307	1.0927	2.6905	3.8048		1.7968	1.7968
H6	2.1223	1.0937	3.1453	2.9173	1.7968		1.7668
H7	2.1223	1.0937	3.1453	2.9173	1.7968	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.811	C1	C2	H6	109.082
C1	C2	H7	109.082	C2	C1	O3	133.396
C2	C1	Cl4	106.920	O3	C1	Cl4	119.684
H5	C2	H6	110.536	H5	C2	H7	110.536
H6	C2	H7	107.746

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

using model chemistry: B3LYP/3-21G

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	ESP
1	C	0.330	0.593
2	C	-0.631	-0.394
3	O	-0.346	-0.321
4	Cl	-0.136	-0.324
5	H	0.246	0.144
6	H	0.268	0.151
7	H	0.268	0.151

	x	y	z	Total
	3.219	1.686	0.000	3.634
CHELPG
AIM
ESP	3.187	1.772	0.000	3.647

	x	y	z
x	4.369	0.609	0.000
y	0.609	6.869	0.000
z	0.000	0.000	2.521

<r²>	107.911
(<r²>)^1/2	10.388

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

using model chemistry: B3LYP/3-21G

States and conformations

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