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	hartrees
Energy at 0K	-613.531764
Energy at 298.15K	-613.534987
HF Energy	-613.531764
Nuclear repulsion energy	147.815924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3043	5.17
2	A'	3057	2951	0.56
3	A'	1898	1833	346.20
4	A'	1469	1418	12.50
5	A'	1398	1349	26.78
6	A'	1117	1078	146.01
7	A'	955	922	73.84
8	A'	599	578	129.90
9	A'	425	411	29.58
10	A'	342	330	2.15
11	A"	3126	3018	0.29
12	A"	1470	1419	14.77
13	A"	1050	1014	3.32
14	A"	518	500	2.35
15	A"	133	129	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.549	0.000
C2	1.486	0.741	0.000
O3	-0.845	1.372	0.000
Cl4	-0.453	-1.238	0.000
H5	1.710	1.807	0.000
H6	1.916	0.261	0.879
H7	1.916	0.261	-0.879

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.4979	1.1793	1.8436	2.1225	2.1279	2.1279
C2	1.4979		2.4144	2.7703	1.0885	1.0906	1.0906
O3	1.1793	2.4144		2.6390	2.5919	3.1034	3.1034
Cl4	1.8436	2.7703	2.6390		3.7344	2.9379	2.9379
H5	2.1225	1.0885	2.5919	3.7344		1.7899	1.7899
H6	2.1279	1.0906	3.1034	2.9379	1.7899		1.7586
H7	2.1279	1.0906	3.1034	2.9379	1.7899	1.7586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.276	C1	C2	H6	109.576
C1	C2	H7	109.576	C2	C1	O3	128.406
C2	C1	Cl4	111.585	O3	C1	Cl4	120.009
H5	C2	H6	110.458	H5	C2	H7	110.458
H6	C2	H7	107.473

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

using model chemistry: B3LYP/TZVP

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	0.199
2	C	-0.331
3	O	-0.198
4	Cl	-0.139
5	H	0.153
6	H	0.158
7	H	0.158

	x	y	z	Total
	2.961	0.402	0.000	2.988
CHELPG
AIM
ESP

	x	y	z
x	5.564	0.383	0.000
y	0.383	7.461	0.000
z	0.000	0.000	3.824

<r²>	103.074
(<r²>)^1/2	10.153

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

using model chemistry: B3LYP/TZVP

States and conformations

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