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	hartrees
Energy at 0K	-153.024074
Energy at 298.15K	-153.026326
HF Energy	-152.880821
Nuclear repulsion energy	62.644252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3012	8.70
2	A'	3082	2923	5.40
3	A'	1910	1811	95.41
4	A'	1510	1432	18.26
5	A'	1404	1332	10.71
6	A'	1076	1020	15.38
7	A'	875	830	4.42
8	A'	466	442	5.33
9	A"	3179	3015	2.90
10	A"	1508	1430	11.15
11	A"	978	928	0.05
12	A"	100	95	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.971	-0.666	0.000
C2	0.000	0.501	0.000
O3	1.186	0.473	0.000
H4	-0.444	-1.626	0.000
H5	-1.611	-0.587	0.881
H6	-1.611	-0.587	-0.881

	C1	C2	O3	H4	H5	H6
C1		1.5180	2.4393	1.0951	1.0920	1.0920
C2	1.5180		1.1866	2.1727	2.1343	2.1343
O3	2.4393	1.1866		2.6575	3.1185	3.1185
H4	1.0951	2.1727	2.6575		1.7940	1.7940
H5	1.0920	2.1343	3.1185	1.7940		1.7622
H6	1.0920	2.1343	3.1185	1.7940	1.7622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	128.404	C2	C1	H4	111.474
C2	C1	H5	108.619	C2	C1	H6	108.619
H4	C1	H5	110.221	H4	C1	H6	110.221
H5	C1	H6	107.581

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

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

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/6-31G*

States and conformations

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