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	hartrees
Energy at 0K	-613.475040
Energy at 298.15K	-613.478308
Nuclear repulsion energy	148.933846

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3045	6.08
2	A'	3085	2944	0.66
3	A'	1940	1852	343.73
4	A'	1482	1414	15.56
5	A'	1406	1342	32.90
6	A'	1129	1078	167.72
7	A'	976	931	61.81
8	A'	611	583	143.56
9	A'	443	423	23.90
10	A'	344	329	1.27
11	A"	3163	3019	0.83
12	A"	1485	1417	14.79
13	A"	1057	1009	5.26
14	A"	525	501	1.56
15	A"	143	137	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.539	0.000
C2	1.482	0.720	0.000
O3	-0.838	1.365	0.000
Cl4	-0.455	-1.220	0.000
H5	1.714	1.784	0.000
H6	1.913	0.239	0.879
H7	1.913	0.239	-0.879

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4933	1.1764	1.8165	2.1185	2.1263	2.1263
C2	1.4933		2.4081	2.7414	1.0883	1.0905	1.0905
O3	1.1764	2.4081		2.6125	2.5866	3.0994	3.0994
Cl4	1.8165	2.7414	2.6125		3.7046	2.9164	2.9164
H5	2.1185	1.0883	2.5866	3.7046		1.7880	1.7880
H6	2.1263	1.0905	3.0994	2.9164	1.7880		1.7574
H7	2.1263	1.0905	3.0994	2.9164	1.7880	1.7574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.289	C1	C2	H6	109.779
C1	C2	H7	109.779	C2	C1	O3	128.457
C2	C1	Cl4	111.471	O3	C1	Cl4	120.072
H5	C2	H6	110.301	H5	C2	H7	110.301
H6	C2	H7	107.370

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

using model chemistry: mPW1PW91/6-311G*

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	0.236
2	C	-0.699
3	O	-0.230
4	Cl	-0.124
5	H	0.265
6	H	0.276
7	H	0.276

	x	y	z	Total
	2.934	0.464	0.000	2.970
CHELPG
AIM
ESP

<r²>	101.556
(<r²>)^1/2	10.077

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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