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	hartrees
Energy at 0K	-44.023307
Energy at 298.15K	-44.026506
Nuclear repulsion energy	59.522596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3052	9.73
2	A'	3046	2953	1.86
3	A'	1854	1797	329.49
4	A'	1476	1431	14.59
5	A'	1398	1356	20.54
6	A'	1111	1077	142.94
7	A'	947	918	75.59
8	A'	595	576	129.51
9	A'	429	416	18.56
10	A'	333	323	1.90
11	A"	3122	3027	3.36
12	A"	1475	1430	13.57
13	A"	1045	1013	2.04
14	A"	507	491	2.17
15	A"	139	135	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.286	0.000
C2	1.411	-0.273	0.000
O3	-0.338	1.432	0.000
Cl4	-1.264	-1.056	0.000
H5	2.123	0.556	0.000
H6	1.555	-0.904	0.884
H7	1.555	-0.904	-0.884

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.5175	1.1945	1.8432	2.1403	2.1483	2.1483
C2	1.5175		2.4423	2.7868	1.0935	1.0955	1.0955
O3	1.1945	2.4423		2.6540	2.6122	3.1335	3.1335
Cl4	1.8432	2.7868	2.6540		3.7511	2.9583	2.9583
H5	2.1403	1.0935	2.6122	3.7511		1.7990	1.7990
H6	2.1483	1.0955	3.1335	2.9583	1.7990		1.7684
H7	2.1483	1.0955	3.1335	2.9583	1.7990	1.7684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.033	C1	C2	H6	109.540
C1	C2	H7	109.540	C2	C1	O3	128.060
C2	C1	Cl4	111.673	O3	C1	Cl4	120.267
H5	C2	H6	110.540	H5	C2	H7	110.540
H6	C2	H7	107.629

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

using model chemistry: B3LYP/CEP-121G*

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	0.229
2	C	-0.541
3	O	-0.179
4	Cl	-0.132
5	H	0.204
6	H	0.210
7	H	0.210

	x	y	z	Total
	2.703	-1.108	0.000	2.921
CHELPG
AIM
ESP

	x	y	z
x	6.336	1.021	0.000
y	1.021	6.588	0.000
z	0.000	0.000	3.717

<r²>	72.242
(<r²>)^1/2	8.500

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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