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	hartrees
Energy at 0K	-152.130974
Energy at 298.15K	-152.133228
HF Energy	-152.026449
Nuclear repulsion energy	61.850348

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3007	7.10
2	A'	3075	2927	5.05
3	A'	1790	1704	54.08
4	A'	1544	1470	23.71
5	A'	1435	1366	20.90
6	A'	1078	1026	15.88
7	A'	803	764	6.56
8	A'	437	416	3.55
9	A"	3164	3012	1.42
10	A"	1548	1474	15.68
11	A"	1013	964	0.58
12	A"	116	111	2.38

Atom	x (Å)	y (Å)	z (Å)
C1	-0.984	-0.686	0.000
C2	0.000	0.487	0.000
O3	1.201	0.507	0.000
H4	-0.463	-1.649	0.000
H5	-1.623	-0.606	0.882
H6	-1.623	-0.606	-0.882

	C1	C2	O3	H4	H5	H6
C1		1.5311	2.4893	1.0947	1.0922	1.0922
C2	1.5311		1.2014	2.1859	2.1467	2.1467
O3	2.4893	1.2014		2.7234	3.1613	3.1613
H4	1.0947	2.1859	2.7234		1.7920	1.7920
H5	1.0922	2.1467	3.1613	1.7920		1.7637
H6	1.0922	2.1467	3.1613	1.7920	1.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	130.904	C2	C1	H4	111.622
C2	C1	H5	108.674	C2	C1	H6	108.674
H4	C1	H5	110.045	H4	C1	H6	110.045
H5	C1	H6	107.681

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

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for CH3CO (Acetyl radical)

using model chemistry: B2PLYP=FULL/3-21G

States and conformations

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