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	hartrees
Energy at 0K	-28.979428
Energy at 298.15K	-28.981693
HF Energy	-28.979428
Nuclear repulsion energy	33.787584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	855	833	2.76
2	A'	451	440	5.69
3	A"	3103	3024	7.05
4	A"	1473	1436	19.46
5	A"	972	948	0.00
6	A"	110	107	1.49
7	A'	3099	3020	16.41
8	A'	2988	2912	11.69
9	A'	1766	1721	131.36
10	A'	1481	1444	31.09
11	A'	1392	1357	23.44
12	A'	1059	1032	16.92

Atom	x (Å)	y (Å)	z (Å)
C1	-0.945	-0.665	0.000
C2	0.000	0.540	0.000
O3	1.225	0.553	0.000
H4	-0.389	-1.612	0.000
H5	-1.591	-0.603	0.883
H6	-1.591	-0.603	-0.883

	C1	C2	O3	H4	H5	H6
C1		1.5312	2.4889	1.0985	1.0964	1.0964
C2	1.5312		1.2254	2.1867	2.1494	2.1494
O3	2.4889	1.2254		2.7005	3.1705	3.1705
H4	1.0985	2.1867	2.7005		1.8013	1.8013
H5	1.0964	2.1494	3.1705	1.8013		1.7669
H6	1.0964	2.1494	3.1705	1.8013	1.7669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	128.735	C2	C1	H4	111.451
C2	C1	H5	108.639	C2	C1	H6	108.639
H4	C1	H5	110.311	H4	C1	H6	110.311
H5	C1	H6	107.378

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

using model chemistry: B3LYP/CEP-121G

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	-0.506
2	C	0.069
3	O	-0.114
4	H	0.172
5	H	0.189
6	H	0.189

	x	y	z	Total
	-2.476	-1.708	0.000	3.008
CHELPG
AIM
ESP

	x	y	z
x	4.708	0.413	0.000
y	0.413	3.637	0.000
z	0.000	0.000	2.911

<r²>	39.120
(<r²>)^1/2	6.255

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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