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	hartrees
Energy at 0K	-613.380995
Energy at 298.15K	-613.384243
Nuclear repulsion energy	148.372241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3067	5.00
2	A'	3063	2954	0.36
3	A'	1892	1825	323.51
4	A'	1429	1379	12.35
5	A'	1361	1313	28.56
6	A'	1108	1069	167.64
7	A'	964	930	41.30
8	A'	606	584	131.49
9	A'	438	422	18.68
10	A'	343	331	1.65
11	A"	3150	3038	0.09
12	A"	1433	1382	12.94
13	A"	1025	989	3.19
14	A"	520	501	1.40
15	A"	139	134	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.538	0.000
C2	1.483	0.732	0.000
O3	-0.850	1.365	0.000
Cl4	-0.448	-1.226	0.000
H5	1.707	1.804	0.000
H6	1.912	0.246	0.885
H7	1.912	0.246	-0.885

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4953	1.1863	1.8202	2.1253	2.1274	2.1274
C2	1.4953		2.4173	2.7502	1.0951	1.0976	1.0976
O3	1.1863	2.4173		2.6222	2.5948	3.1096	3.1096
Cl4	1.8202	2.7502	2.6222		3.7186	2.9192	2.9192
H5	2.1253	1.0951	2.5948	3.7186		1.8040	1.8040
H6	2.1274	1.0976	3.1096	2.9192	1.8040		1.7699
H7	2.1274	1.0976	3.1096	2.9192	1.8040	1.7699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.293	C1	C2	H6	109.305
C1	C2	H7	109.305	C2	C1	O3	128.329
C2	C1	Cl4	111.728	O3	C1	Cl4	119.943
H5	C2	H6	110.722	H5	C2	H7	110.722
H6	C2	H7	107.457

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

using model chemistry: B3PW91/aug-cc-pVDZ

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	0.575
3	O	-0.386
4	Cl	-0.133
5	H	-0.101
6	H	0.004
7	H	0.004

	x	y	z	Total
	2.885	0.267	0.000	2.897
CHELPG
AIM
ESP

	x	y	z
x	6.646	0.420	0.000
y	0.420	8.044	0.000
z	0.000	0.000	4.832

<r²>	102.015
(<r²>)^1/2	10.100

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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