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	hartrees
Energy at 0K	-613.459019
Energy at 298.15K	-613.462237
Nuclear repulsion energy	147.818547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3050	4.45
2	A'	3064	2949	0.47
3	A'	1888	1817	352.43
4	A'	1469	1414	14.13
5	A'	1396	1344	25.57
6	A'	1117	1075	156.65
7	A'	961	925	68.33
8	A'	601	579	135.17
9	A'	432	416	23.93
10	A'	344	331	2.09
11	A"	3139	3022	0.27
12	A"	1472	1417	13.94
13	A"	1046	1007	3.31
14	A"	516	497	1.87
15	A"	131	126	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.537	0.000
C2	1.488	0.743	0.000
O3	-0.852	1.368	0.000
Cl4	-0.451	-1.234	0.000
H5	1.701	1.814	0.000
H6	1.925	0.267	0.882
H7	1.925	0.267	-0.882

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.5026	1.1899	1.8275	2.1269	2.1348	2.1348
C2	1.5026		2.4221	2.7696	1.0912	1.0937	1.0937
O3	1.1899	2.4221		2.6325	2.5915	3.1149	3.1149
Cl4	1.8275	2.7696	2.6325		3.7308	2.9455	2.9455
H5	2.1269	1.0912	2.5915	3.7308		1.7949	1.7949
H6	2.1348	1.0937	3.1149	2.9455	1.7949		1.7642
H7	2.1348	1.0937	3.1149	2.9455	1.7949	1.7642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.133	C1	C2	H6	109.616
C1	C2	H7	109.616	C2	C1	O3	127.823
C2	C1	Cl4	112.176	O3	C1	Cl4	120.001
H5	C2	H6	110.468	H5	C2	H7	110.468
H6	C2	H7	107.520

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

using model chemistry: B3LYPultrafine/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	0.299
2	C	-0.561
3	O	-0.290
4	Cl	-0.027
5	H	0.189
6	H	0.195
7	H	0.195

	x	y	z	Total
	3.020	0.284	0.000	3.033
CHELPG
AIM
ESP

	x	y	z
x	5.869	0.330	0.001
y	0.330	7.724	0.001
z	0.001	0.001	4.095

<r²>	103.062
(<r²>)^1/2	10.152

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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