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	hartrees
Energy at 0K	-613.382081
Energy at 298.15K	-613.385207
HF Energy	-613.382081
Nuclear repulsion energy	147.043051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	3069	6.83
2	A'	3012	2960	0.94
3	A'	1844	1812	326.05
4	A'	1441	1417	13.66
5	A'	1362	1339	24.94
6	A'	1087	1069	141.27
7	A'	936	920	71.59
8	A'	580	570	127.17
9	A'	408	401	31.95
10	A'	339	333	2.84
11	A"	3093	3040	0.62
12	A"	1443	1418	13.31
13	A"	1020	1003	2.88
14	A"	502	494	1.09
15	A"	118	116	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.546	0.000
C2	1.493	0.740	0.000
O3	-0.854	1.383	0.000
Cl4	-0.453	-1.241	0.000
H5	1.719	1.811	0.000
H6	1.924	0.254	0.884
H7	1.924	0.254	-0.884

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.5053	1.1957	1.8436	2.1339	2.1380	2.1380
C2	1.5053		2.4333	2.7762	1.0948	1.0972	1.0972
O3	1.1957	2.4333		2.6547	2.6080	3.1266	3.1266
Cl4	1.8436	2.7762	2.6547		3.7454	2.9443	2.9443
H5	2.1339	1.0948	2.6080	3.7454		1.8018	1.8018
H6	2.1380	1.0972	3.1266	2.9443	1.8018		1.7689
H7	2.1380	1.0972	3.1266	2.9443	1.8018	1.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.299	C1	C2	H6	109.541
C1	C2	H7	109.541	C2	C1	O3	128.120
C2	C1	Cl4	111.589	O3	C1	Cl4	120.291
H5	C2	H6	110.494	H5	C2	H7	110.494
H6	C2	H7	107.447

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

using model chemistry: B97D3/6-31+G**

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	-0.572
3	O	-0.251
4	Cl	-0.013
5	H	0.195
6	H	0.203
7	H	0.203

	x	y	z	Total
	2.985	0.397	0.000	3.011
CHELPG
AIM
ESP

	x	y	z
x	6.069	0.378	0.000
y	0.378	8.011	0.000
z	0.000	0.000	4.163

<r²>	103.736
(<r²>)^1/2	10.185

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

using model chemistry: B97D3/6-31+G**

States and conformations

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