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	hartrees
Energy at 0K	-613.377708
Energy at 298.15K	-613.380870
Nuclear repulsion energy	144.828064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3056	4.37
2	A'	3072	2955	0.64
3	A'	1842	1772	282.33
4	A'	1507	1450	18.87
5	A'	1443	1388	34.43
6	A'	1138	1095	135.19
7	A'	971	934	73.99
8	A'	569	548	136.13
9	A'	398	383	30.42
10	A'	332	319	2.17
11	A"	3152	3032	0.09
12	A"	1505	1448	17.76
13	A"	1083	1042	6.58
14	A"	504	484	2.04
15	A"	136	131	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.582	0.000
C2	1.480	0.788	0.000
O3	-0.891	1.392	0.000
Cl4	-0.429	-1.285	0.000
H5	1.698	1.858	0.000
H6	1.922	0.314	0.882
H7	1.922	0.314	-0.882

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4944	1.2039	1.9163	2.1240	2.1316	2.1316
C2	1.4944		2.4469	2.8185	1.0922	1.0942	1.0942
O3	1.2039	2.4469		2.7169	2.6307	3.1388	3.1388
Cl4	1.9163	2.8185	2.7169		3.7956	2.9773	2.9773
H5	2.1240	1.0922	2.6307	3.7956		1.7920	1.7920
H6	2.1316	1.0942	3.1388	2.9773	1.7920		1.7638
H7	2.1316	1.0942	3.1388	2.9773	1.7920	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.413	C1	C2	H6	109.897
C1	C2	H7	109.897	C2	C1	O3	129.828
C2	C1	Cl4	110.849	O3	C1	Cl4	119.323
H5	C2	H6	110.096	H5	C2	H7	110.096
H6	C2	H7	107.418

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

using model chemistry: B3LYP/6-31G

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	0.196
2	C	-0.454
3	O	-0.293
4	Cl	-0.057
5	H	0.194
6	H	0.207
7	H	0.207

	x	y	z	Total
	3.305	1.029	0.000	3.461
CHELPG
AIM
ESP

	x	y	z
x	4.678	0.408	0.000
y	0.408	7.142	0.000
z	0.000	0.000	2.784

<r²>	106.661
(<r²>)^1/2	10.328

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

using model chemistry: B3LYP/6-31G

States and conformations

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