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	hartrees
Energy at 0K	-610.360150
Energy at 298.15K	-610.363382
Nuclear repulsion energy	144.942929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3050	2.56
2	A'	3097	2956	2.23
3	A'	1921	1834	262.12
4	A'	1517	1449	15.93
5	A'	1451	1385	51.55
6	A'	1128	1077	126.00
7	A'	953	910	85.70
8	A'	553	528	144.04
9	A'	392	375	30.79
10	A'	336	321	1.36
11	A"	3176	3032	1.55
12	A"	1528	1458	20.29
13	A"	1097	1048	11.26
14	A"	523	499	1.09
15	A"	175	167	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.617	0.000
C2	1.484	0.724	0.000
O3	-0.873	1.428	0.000
Cl4	-0.439	-1.275	0.000
H5	1.781	1.775	0.000
H6	1.881	0.215	0.883
H7	1.881	0.215	-0.883

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4883	1.1917	1.9426	2.1244	2.1161	2.1161
C2	1.4883		2.4606	2.7743	1.0918	1.0934	1.0934
O3	1.1917	2.4606		2.7380	2.6772	3.1362	3.1362
Cl4	1.9426	2.7743	2.7380		3.7726	2.8948	2.8948
H5	2.1244	1.0918	2.6772	3.7726		1.7951	1.7951
H6	2.1161	1.0934	3.1362	2.8948	1.7951		1.7653
H7	2.1161	1.0934	3.1362	2.8948	1.7951	1.7653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.900	C1	C2	H6	109.143
C1	C2	H7	109.143	C2	C1	O3	132.997
C2	C1	Cl4	107.180	O3	C1	Cl4	119.823
H5	C2	H6	110.474	H5	C2	H7	110.474
H6	C2	H7	107.658

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

using model chemistry: mPW1PW91/3-21G

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	0.314
2	C	-0.708
3	O	-0.361
4	Cl	-0.104
5	H	0.273
6	H	0.293
7	H	0.293

	x	y	z	Total
	3.264	1.485	0.000	3.586
CHELPG
AIM
ESP

<r²>	106.238
(<r²>)^1/2	10.307

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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