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	hartrees
Energy at 0K	-613.459008
Energy at 298.15K	-613.462219
Nuclear repulsion energy	147.810055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3056	4.46
2	A'	3064	2954	0.47
3	A'	1888	1820	352.79
4	A'	1469	1416	14.23
5	A'	1396	1346	25.52
6	A'	1117	1077	157.37
7	A'	961	926	67.62
8	A'	601	579	135.38
9	A'	432	417	23.71
10	A'	344	331	2.01
11	A"	3139	3027	0.26
12	A"	1472	1419	13.96
13	A"	1046	1009	3.31
14	A"	516	497	1.87
15	A"	128	123	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.538	0.000
C2	1.488	0.743	0.000
O3	-0.852	1.368	0.000
Cl4	-0.451	-1.234	0.000
H5	1.702	1.813	0.000
H6	1.925	0.266	0.882
H7	1.925	0.266	-0.882

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.5026	1.1898	1.8279	2.1270	2.1346	2.1346
C2	1.5026		2.4223	2.7695	1.0912	1.0937	1.0937
O3	1.1898	2.4223		2.6328	2.5922	3.1149	3.1149
Cl4	1.8279	2.7695	2.6328		3.7310	2.9449	2.9449
H5	2.1270	1.0912	2.5922	3.7310		1.7949	1.7949
H6	2.1346	1.0937	3.1149	2.9449	1.7949		1.7642
H7	2.1346	1.0937	3.1149	2.9449	1.7949	1.7642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.148	C1	C2	H6	109.604
C1	C2	H7	109.604	C2	C1	O3	127.851
C2	C1	Cl4	112.151	O3	C1	Cl4	119.997
H5	C2	H6	110.474	H5	C2	H7	110.474
H6	C2	H7	107.517

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

using model chemistry: B3LYP/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	ESP
1	C	0.299	0.579
2	C	-0.561	-0.299
3	O	-0.290	-0.407
4	Cl	-0.028	-0.216
5	H	0.189	0.122
6	H	0.195	0.110
7	H	0.195	0.110

	x	y	z	Total
	3.021	0.287	0.000	3.035
CHELPG
AIM
ESP	3.028	0.384	0.000	3.052

	x	y	z
x	5.870	0.331	0.000
y	0.331	7.726	0.000
z	0.000	0.000	4.096

<r²>	103.071
(<r²>)^1/2	10.152

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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