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	hartrees
Energy at 0K	-613.367548
Energy at 298.15K	-613.370798
Nuclear repulsion energy	148.255084

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3075	3.06
2	A'	3067	2960	0.57
3	A'	1923	1856	314.39
4	A'	1429	1379	13.35
5	A'	1361	1313	28.80
6	A'	1110	1072	169.23
7	A'	965	932	41.64
8	A'	606	585	129.02
9	A'	437	422	19.56
10	A'	344	332	1.59
11	A"	3160	3050	0.01
12	A"	1434	1384	13.27
13	A"	1028	992	5.09
14	A"	519	501	1.36
15	A"	143	138	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.541	0.000
C2	1.485	0.723	0.000
O3	-0.843	1.373	0.000
Cl4	-0.454	-1.225	0.000
H5	1.720	1.795	0.000
H6	1.914	0.234	0.886
H7	1.914	0.234	-0.886

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4963	1.1846	1.8239	2.1284	2.1318	2.1318
C2	1.4963		2.4176	2.7488	1.0976	1.0997	1.0997
O3	1.1846	2.4176		2.6275	2.5976	3.1126	3.1126
Cl4	1.8239	2.7488	2.6275		3.7213	2.9191	2.9191
H5	2.1284	1.0976	2.5976	3.7213		1.8062	1.8062
H6	2.1318	1.0997	3.1126	2.9191	1.8062		1.7728
H7	2.1318	1.0997	3.1126	2.9191	1.8062	1.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.317	C1	C2	H6	109.457
C1	C2	H7	109.457	C2	C1	O3	128.414
C2	C1	Cl4	111.383	O3	C1	Cl4	120.204
H5	C2	H6	110.578	H5	C2	H7	110.578
H6	C2	H7	107.425

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

using model chemistry: B3PW91/cc-pVDZ

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	0.032
2	C	-0.043
3	O	-0.125
4	Cl	-0.135
5	H	0.081
6	H	0.096
7	H	0.096

	x	y	z	Total
	2.776	0.431	0.000	2.810
CHELPG
AIM
ESP

<r²>	101.846
(<r²>)^1/2	10.092

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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