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	hartrees
Energy at 0K	-610.509177
Energy at 298.15K	-610.512385
Nuclear repulsion energy	146.329842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3045	4.16
2	A'	3076	2959	0.66
3	A'	1848	1778	221.98
4	A'	1520	1462	16.22
5	A'	1445	1390	38.62
6	A'	1125	1082	101.56
7	A'	929	894	97.57
8	A'	553	532	132.42
9	A'	396	381	38.45
10	A'	347	334	0.89
11	A"	3142	3022	0.00
12	A"	1532	1474	17.33
13	A"	1094	1052	7.40
14	A"	529	508	0.99
15	A"	156	150	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.570	0.000
C2	1.498	0.706	0.000
O3	-0.856	1.413	0.000
Cl4	-0.454	-1.243	0.000
H5	1.768	1.764	0.000
H6	1.908	0.208	0.884
H7	1.908	0.208	-0.884

	C1	C2	O3	Cl4	H5	H6	H7
C1		1.5039	1.2013	1.8690	2.1338	2.1334	2.1334
C2	1.5039		2.4573	2.7587	1.0921	1.0941	1.0941
O3	1.2013	2.4573		2.6863	2.6473	3.1414	3.1414
Cl4	1.8690	2.7587	2.6863		3.7396	2.9101	2.9101
H5	2.1338	1.0921	2.6473	3.7396		1.7947	1.7947
H6	2.1334	1.0941	3.1414	2.9101	1.7947		1.7680
H7	2.1334	1.0941	3.1414	2.9101	1.7947	1.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.541	C1	C2	H6	109.388
C1	C2	H7	109.388	C2	C1	O3	130.218
C2	C1	Cl4	109.272	O3	C1	Cl4	120.510
H5	C2	H6	110.350	H5	C2	H7	110.350
H6	C2	H7	107.794

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

using model chemistry: B3LYP/3-21G*

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	0.344
2	C	-0.637
3	O	-0.368
4	Cl	-0.095
5	H	0.242
6	H	0.257
7	H	0.257

	x	y	z	Total
	2.924	0.757	0.000	3.020
CHELPG
AIM
ESP

	x	y	z
x	4.600	0.484	0.000
y	0.484	6.575	0.000
z	0.000	0.000	2.838

<r²>	104.239
(<r²>)^1/2	10.210

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

using model chemistry: B3LYP/3-21G*

States and conformations

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