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	hartrees
Energy at 0K	-43.955809
Energy at 298.15K	-43.958989
Nuclear repulsion energy	58.550179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3061	8.47
2	A'	3023	2946	1.81
3	A'	1763	1718	304.34
4	A'	1488	1450	23.53
5	A'	1424	1387	31.23
6	A'	1126	1097	128.94
7	A'	953	929	75.45
8	A'	569	555	131.72
9	A'	408	398	19.38
10	A'	324	316	2.45
11	A"	3116	3037	3.15
12	A"	1482	1444	19.17
13	A"	1067	1040	3.88
14	A"	494	481	2.05
15	A"	143	139	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.297	0.000
C2	1.442	-0.176	0.000
O3	-0.433	1.438	0.000
Cl4	-1.218	-1.173	0.000
H5	2.105	0.693	0.000
H6	1.626	-0.796	0.884
H7	1.626	-0.796	-0.884

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.5172	1.2203	1.9087	2.1421	2.1488	2.1488
C2	1.5172		2.4732	2.8407	1.0933	1.0953	1.0953
O3	1.2203	2.4732		2.7261	2.6446	3.1633	3.1633
Cl4	1.9087	2.8407	2.7261		3.8114	3.0016	3.0016
H5	2.1421	1.0933	2.6446	3.8114		1.7971	1.7971
H6	2.1488	1.0953	3.1633	3.0016	1.7971		1.7677
H7	2.1488	1.0953	3.1633	3.0016	1.7971	1.7677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.207	C1	C2	H6	109.616
C1	C2	H7	109.616	C2	C1	O3	128.905
C2	C1	Cl4	111.520	O3	C1	Cl4	119.574
H5	C2	H6	110.393	H5	C2	H7	110.393
H6	C2	H7	107.596

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

using model chemistry: B3LYP/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	-0.034
2	C	-0.484
3	O	-0.040
4	Cl	-0.050
5	H	0.196
6	H	0.206
7	H	0.206

	x	y	z	Total
	3.370	-0.816	0.000	3.467
CHELPG
AIM
ESP

	x	y	z
x	5.952	1.231	0.000
y	1.231	6.845	0.000
z	0.000	0.000	3.194

<r²>	74.666
(<r²>)^1/2	8.641

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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