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	hartrees
Energy at 0K	-153.179835
Energy at 298.15K	-153.182089
HF Energy	-153.179835
Nuclear repulsion energy	62.666323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3001	10.26
2	A'	3043	2915	7.12
3	A'	1939	1857	122.85
4	A'	1488	1426	18.94
5	A'	1382	1324	11.00
6	A'	1059	1014	15.85
7	A'	855	819	5.00
8	A'	463	444	5.32
9	A"	3136	3004	3.25
10	A"	1485	1423	11.18
11	A"	963	923	0.11
12	A"	110	105	1.16

Atom	x (Å)	y (Å)	z (Å)
C1	-0.971	-0.661	0.000
C2	0.000	0.505	0.000
O3	1.188	0.465	0.000
H4	-0.445	-1.623	0.000
H5	-1.617	-0.582	0.881
H6	-1.617	-0.582	-0.881

	C1	C2	O3	H4	H5	H6
C1		1.5175	2.4357	1.0967	1.0951	1.0951
C2	1.5175		1.1891	2.1742	2.1379	2.1379
O3	2.4357	1.1891		2.6513	3.1209	3.1209
H4	1.0967	2.1742	2.6513		1.7982	1.7982
H5	1.0951	2.1379	3.1209	1.7982		1.7626
H6	1.0951	2.1379	3.1209	1.7982	1.7626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	127.879	C2	C1	H4	111.529
C2	C1	H5	108.755	C2	C1	H6	108.755
H4	C1	H5	110.250	H4	C1	H6	110.250
H5	C1	H6	107.183

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

using model chemistry: B3LYPultrafine/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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Number	Element	Mulliken
1	C	-0.525
2	C	0.274
3	O	-0.311
4	H	0.181
5	H	0.190
6	H	0.190

	x	y	z	Total
	-2.070	-1.268	0.000	2.427
CHELPG
AIM
ESP

	x	y	z
x	4.175	0.423	0.000
y	0.423	3.172	0.000
z	0.000	0.000	2.611

<r²>	44.290
(<r²>)^1/2	6.655

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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