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	hartrees
Energy at 0K	-152.329827
Energy at 298.15K	-152.332082
HF Energy	-152.329827
Nuclear repulsion energy	62.038097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	805	774	6.18
2	A'	434	417	3.67
3	A"	3129	3011	1.19
4	A"	1524	1466	16.89
5	A"	999	961	0.94
6	A"	125	120	2.86
7	A'	3126	3007	8.29
8	A'	3043	2927	6.48
9	A'	1843	1773	79.81
10	A'	1522	1464	25.61
11	A'	1415	1361	23.19
12	A'	1066	1025	15.57

Atom	x (Å)	y (Å)	z (Å)
C1	-0.987	-0.672	0.000
C2	0.000	0.487	0.000
O3	1.207	0.489	0.000
H4	-0.481	-1.644	0.000
H5	-1.628	-0.579	0.883
H6	-1.628	-0.579	-0.883

	C1	C2	O3	H4	H5	H6
C1		1.5220	2.4825	1.0961	1.0949	1.0949
C2	1.5220		1.2073	2.1848	2.1364	2.1364
O3	2.4825	1.2073		2.7209	3.1555	3.1555
H4	1.0961	2.1848	2.7209		1.7970	1.7970
H5	1.0949	2.1364	3.1555	1.7970		1.7659
H6	1.0949	2.1364	3.1555	1.7970	1.7659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	130.542	C2	C1	H4	112.102
C2	C1	H5	108.350	C2	C1	H6	108.350
H4	C1	H5	110.203	H4	C1	H6	110.203
H5	C1	H6	107.495

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

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	-0.682
2	C	0.350
3	O	-0.378
4	H	0.225
5	H	0.242
6	H	0.242

	x	y	z	Total
	-2.034	-1.416	0.000	2.478
CHELPG
AIM
ESP

	x	y	z
x	3.890	0.450	0.000
y	0.450	2.840	0.000
z	0.000	0.000	2.341

<r²>	45.287
(<r²>)^1/2	6.730

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

using model chemistry: B3LYP/3-21G*

States and conformations

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