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	hartrees
Energy at 0K	-43.110575
Energy at 298.15K	-43.114007
Nuclear repulsion energy	60.277705

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3364	3021	17.85
2	A'	3258	2926	8.58
3	A'	2061	1851	476.15
4	A'	1594	1431	11.73
5	A'	1536	1379	10.31
6	A'	1224	1099	189.48
7	A'	1050	943	74.23
8	A'	666	598	156.00
9	A'	496	445	7.54
10	A'	360	324	0.99
11	A"	3340	2999	14.83
12	A"	1600	1437	10.68
13	A"	1147	1030	3.27
14	A"	561	504	7.66
15	A"	154	138	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.271	0.000
C2	1.395	-0.336	0.000
O3	-0.280	1.416	0.000
Cl4	-1.292	-0.969	0.000
H5	2.122	0.471	0.000
H6	1.514	-0.962	0.883
H7	1.514	-0.962	-0.883

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.5214	1.1791	1.7914	2.1316	2.1428	2.1428
C2	1.5214		2.4246	2.7607	1.0866	1.0884	1.0884
O3	1.1791	2.4246		2.5915	2.5821	3.1072	3.1072
Cl4	1.7914	2.7607	2.5915		3.7058	2.9419	2.9419
H5	2.1316	1.0866	2.5821	3.7058		1.7892	1.7892
H6	2.1428	1.0884	3.1072	2.9419	1.7892		1.7658
H7	2.1428	1.0884	3.1072	2.9419	1.7892	1.7658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	108.488	C1	C2	H6	109.254
C1	C2	H7	109.254	C2	C1	O3	127.296
C2	C1	Cl4	112.635	O3	C1	Cl4	120.069
H5	C2	H6	110.700	H5	C2	H7	110.700
H6	C2	H7	108.420

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

using model chemistry: HF/CEP-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	0.036
2	C	-0.211
3	O	-0.114
4	Cl	-0.162
5	H	0.156
6	H	0.147
7	H	0.147

	x	y	z	Total
	2.737	-1.586	0.000	3.163
CHELPG
AIM
ESP

	x	y	z
x	5.284	0.888	0.000
y	0.888	5.630	0.000
z	0.000	0.000	3.037

<r²>	71.028
(<r²>)^1/2	8.428

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

using model chemistry: HF/CEP-31G*

States and conformations

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