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	hartrees
Energy at 0K	-151.438514
Energy at 298.15K	-151.440851
HF Energy	-151.438514
Nuclear repulsion energy	62.737863

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3286	2976	5.25
2	A'	3207	2904	2.93
3	A'	2005	1816	121.71
4	A'	1627	1474	25.52
5	A'	1542	1397	23.45
6	A'	1161	1051	16.38
7	A'	863	782	3.12
8	A'	480	435	8.15
9	A"	3285	2975	1.83
10	A"	1632	1478	18.15
11	A"	1084	982	0.97
12	A"	115	104	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	-0.970	-0.690	0.000
C2	0.000	0.473	0.000
O3	1.183	0.521	0.000
H4	-0.444	-1.636	0.000
H5	-1.602	-0.616	0.876
H6	-1.602	-0.616	-0.876

	C1	C2	O3	H4	H5	H6
C1		1.5140	2.4701	1.0829	1.0827	1.0827
C2	1.5140		1.1843	2.1558	2.1256	2.1256
O3	2.4701	1.1843		2.7025	3.1331	3.1331
H4	1.0829	2.1558	2.7025		1.7745	1.7745
H5	1.0827	2.1256	3.1331	1.7745		1.7519
H6	1.0827	2.1256	3.1331	1.7745	1.7519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	132.152	C2	C1	H4	111.139
C2	C1	H5	108.753	C2	C1	H6	108.753
H4	C1	H5	110.055	H4	C1	H6	110.055
H5	C1	H6	108.011

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

using model chemistry: HF/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	-0.740
2	C	0.476
3	O	-0.504
4	H	0.253
5	H	0.257
6	H	0.257

	x	y	z	Total
	-2.616	-1.434	0.000	2.983
CHELPG
AIM
ESP

	x	y	z
x	3.733	0.382	0.000
y	0.382	2.703	0.000
z	0.000	0.000	2.254

<r²>	45.060
(<r²>)^1/2	6.713

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

using model chemistry: HF/3-21G

States and conformations

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