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	hartrees
Energy at 0K	-613.545936
Energy at 298.15K	-613.549161
Nuclear repulsion energy	148.292359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3042	5.82
2	A'	3053	2951	0.46
3	A'	1891	1828	318.24
4	A'	1465	1416	12.26
5	A'	1392	1345	23.48
6	A'	1114	1077	138.91
7	A'	955	923	70.33
8	A'	597	577	127.76
9	A'	428	413	25.39
10	A'	340	329	1.98
11	A"	3120	3016	0.38
12	A"	1467	1418	12.08
13	A"	1048	1013	3.27
14	A"	520	503	1.95
15	A"	132	128	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.543	0.000
C2	1.485	0.732	0.000
O3	-0.841	1.370	0.000
Cl4	-0.454	-1.230	0.000
H5	1.711	1.796	0.000
H6	1.914	0.251	0.878
H7	1.914	0.251	-0.878

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4969	1.1796	1.8299	2.1208	2.1257	2.1257
C2	1.4969		2.4119	2.7586	1.0872	1.0894	1.0894
O3	1.1796	2.4119		2.6283	2.5877	3.1005	3.1005
Cl4	1.8299	2.7586	2.6283		3.7205	2.9274	2.9274
H5	2.1208	1.0872	2.5877	3.7205		1.7885	1.7885
H6	2.1257	1.0894	3.1005	2.9274	1.7885		1.7561
H7	2.1257	1.0894	3.1005	2.9274	1.7885	1.7561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.287	C1	C2	H6	109.544
C1	C2	H7	109.544	C2	C1	O3	128.217
C2	C1	Cl4	111.640	O3	C1	Cl4	120.142
H5	C2	H6	110.513	H5	C2	H7	110.513
H6	C2	H7	107.413

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

using model chemistry: B3LYP/cc-pVTZ

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	0.221	0.529
2	C	-0.256	-0.274
3	O	-0.174	-0.373
4	Cl	-0.172	-0.204
5	H	0.124	0.117
6	H	0.128	0.103
7	H	0.128	0.103

	x	y	z	Total
	2.809	0.341	0.000	2.830
CHELPG
AIM
ESP	2.840	0.423	0.000	2.871

	x	y	z
x	5.854	0.515	0.000
y	0.515	7.488	0.000
z	0.000	0.000	4.022

<r²>	102.310
(<r²>)^1/2	10.115

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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