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	hartrees
Energy at 0K	-613.069650
Energy at 298.15K	-613.072789
Nuclear repulsion energy	147.057900

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	3076	4.16
2	A'	3007	2965	0.23
3	A'	1866	1840	260.74
4	A'	1424	1405	12.96
5	A'	1342	1324	29.51
6	A'	1082	1067	155.93
7	A'	940	927	48.09
8	A'	587	579	121.26
9	A'	417	411	21.55
10	A'	334	330	1.92
11	A"	3088	3046	0.02
12	A"	1426	1407	12.67
13	A"	1006	992	4.58
14	A"	498	491	0.96
15	A"	128	126	0.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.547	0.000
C2	1.491	0.731	0.000
O3	-0.852	1.388	0.000
Cl4	-0.453	-1.239	0.000
H5	1.724	1.805	0.000
H6	1.925	0.243	0.886
H7	1.925	0.243	-0.886

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.5023	1.1974	1.8425	2.1342	2.1407	2.1407
C2	1.5023		2.4334	2.7679	1.0985	1.1010	1.1010
O3	1.1974	2.4334		2.6573	2.6098	3.1320	3.1320
Cl4	1.8425	2.7679	2.6573		3.7423	2.9386	2.9386
H5	2.1342	1.0985	2.6098	3.7423		1.8071	1.8071
H6	2.1407	1.1010	3.1320	2.9386	1.8071		1.7722
H7	2.1407	1.1010	3.1320	2.9386	1.8071	1.7722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.307	C1	C2	H6	109.672
C1	C2	H7	109.672	C2	C1	O3	128.325
C2	C1	Cl4	111.286	O3	C1	Cl4	120.390
H5	C2	H6	110.489	H5	C2	H7	110.489
H6	C2	H7	107.184

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

using model chemistry: PBEPBE/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	0.255
2	C	-0.416
3	O	-0.297
4	Cl	-0.074
5	H	0.170
6	H	0.181
7	H	0.181

	x	y	z	Total
	2.800	0.553	0.000	2.854
CHELPG
AIM
ESP

	x	y	z
x	5.167	0.494	0.000
y	0.494	7.088	0.000
z	0.000	0.000	3.277

<r²>	103.244
(<r²>)^1/2	10.161

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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