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	hartrees
Energy at 0K	-153.242062
Energy at 298.15K	-153.244332
HF Energy	-153.242062
Nuclear repulsion energy	63.097766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	852	824	5.84
2	A'	470	455	5.77
3	A"	3111	3008	0.78
4	A"	1454	1406	12.49
5	A"	955	924	0.03
6	A"	112	108	0.73
7	A'	3105	3003	8.33
8	A'	3014	2915	8.45
9	A'	1929	1865	162.58
10	A'	1460	1412	23.03
11	A'	1358	1313	14.04
12	A'	1050	1015	15.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.963	-0.667	0.000
C2	0.000	0.493	0.000
O3	1.177	0.479	0.000
H4	-0.434	-1.622	0.000
H5	-1.604	-0.584	0.877
H6	-1.604	-0.584	-0.877

	C1	C2	O3	H4	H5	H6
C1		1.5068	2.4274	1.0922	1.0898	1.0898
C2	1.5068		1.1773	2.1588	2.1219	2.1219
O3	2.4274	1.1773		2.6479	3.1043	3.1043
H4	1.0922	2.1588	2.6479		1.7933	1.7933
H5	1.0898	2.1219	3.1043	1.7933		1.7544
H6	1.0898	2.1219	3.1043	1.7933	1.7544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	129.061	C2	C1	H4	111.325
C2	C1	H5	108.545	C2	C1	H6	108.545
H4	C1	H5	110.546	H4	C1	H6	110.546
H5	C1	H6	107.208

All results from a given calculation for CH₃CO (Acetyl radical)

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.302
2	C	0.233
3	O	-0.451
4	H	0.162
5	H	0.179
6	H	0.179

	x	y	z	Total
	-2.150	-1.459	0.000	2.599
CHELPG
AIM
ESP

	x	y	z
x	5.220	0.388	0.000
y	0.388	4.585	0.000
z	0.000	0.000	3.591

<r²>	44.377
(<r²>)^1/2	6.662

All results from a given calculation for CH3CO (Acetyl radical)

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CO (Acetyl radical)