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	hartrees
Energy at 0K	-153.045062
Energy at 298.15K	-153.047313
HF Energy	-152.893621
Nuclear repulsion energy	62.716669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3020	7.55
2	A'	3074	2923	6.74
3	A'	1895	1802	132.52
4	A'	1486	1413	22.89
5	A'	1386	1318	14.29
6	A'	1067	1015	16.10
7	A'	877	834	4.46
8	A'	471	448	5.89
9	A"	3181	3025	1.06
10	A"	1483	1411	14.77
11	A"	970	923	0.15
12	A"	95	90	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	-0.971	-0.666	0.000
C2	0.000	0.496	0.000
O3	1.185	0.476	0.000
H4	-0.441	-1.622	0.000
H5	-1.609	-0.583	0.880
H6	-1.609	-0.583	-0.880

	C1	C2	O3	H4	H5	H6
C1		1.5140	2.4397	1.0938	1.0901	1.0901
C2	1.5140		1.1857	2.1639	2.1276	2.1276
O3	2.4397	1.1857		2.6546	3.1148	3.1148
H4	1.0938	2.1639	2.6546		1.7941	1.7941
H5	1.0901	2.1276	3.1148	1.7941		1.7607
H6	1.0901	2.1276	3.1148	1.7941	1.7607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	128.897	C2	C1	H4	111.130
C2	C1	H5	108.475	C2	C1	H6	108.475
H4	C1	H5	110.469	H4	C1	H6	110.469
H5	C1	H6	107.722

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

using model chemistry: B2PLYP=FULL/6-31+G**

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/6-31+G**

States and conformations

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