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	hartrees
Energy at 0K	-613.133307
Energy at 298.15K	-613.136450
Nuclear repulsion energy	147.136925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3096	3064	7.28
2	A'	2995	2964	0.60
3	A'	1864	1845	295.27
4	A'	1431	1416	15.20
5	A'	1350	1336	33.14
6	A'	1082	1071	147.59
7	A'	937	928	61.35
8	A'	579	573	130.75
9	A'	409	405	30.52
10	A'	332	328	1.97
11	A"	3068	3036	0.51
12	A"	1431	1416	14.95
13	A"	1015	1004	4.72
14	A"	501	496	0.62
15	A"	134	133	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.555	0.000
C2	1.489	0.732	0.000
O3	-0.851	1.385	0.000
Cl4	-0.453	-1.241	0.000
H5	1.730	1.803	0.000
H6	1.923	0.244	0.884
H7	1.923	0.244	-0.884

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4993	1.1886	1.8522	2.1332	2.1397	2.1397
C2	1.4993		2.4295	2.7681	1.0974	1.0997	1.0997
O3	1.1886	2.4295		2.6554	2.6155	3.1278	3.1278
Cl4	1.8522	2.7681	2.6554		3.7455	2.9381	2.9381
H5	2.1332	1.0974	2.6155	3.7455		1.8026	1.8026
H6	2.1397	1.0997	3.1278	2.9381	1.8026		1.7683
H7	2.1397	1.0997	3.1278	2.9381	1.8026	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.502	C1	C2	H6	109.880
C1	C2	H7	109.880	C2	C1	O3	128.971
C2	C1	Cl4	110.933	O3	C1	Cl4	120.096
H5	C2	H6	110.260	H5	C2	H7	110.260
H6	C2	H7	107.028

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

using model chemistry: PBEPBE/6-311G*

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	0.188
2	C	-0.678
3	O	-0.182
4	Cl	-0.125
5	H	0.256
6	H	0.271
7	H	0.271

	x	y	z	Total
	2.878	0.689	0.000	2.960
CHELPG
AIM
ESP

	x	y	z
x	5.406	0.631	0.000
y	0.631	7.571	0.000
z	0.000	0.000	3.329

<r²>	103.677
(<r²>)^1/2	10.182

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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