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	hartrees
Energy at 0K	-151.002124
Energy at 298.15K	-151.004228
HF Energy	-151.002124
Nuclear repulsion energy	60.640555

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3393	3100	1.43
2	A'	3219	2941	1.37
3	A'	1827	1669	11.25
4	A'	1607	1468	12.74
5	A'	1455	1329	4.30
6	A'	1078	984	11.12
7	A'	864	790	5.74
8	A'	440	402	2.65
9	A"	3398	3104	0.54
10	A"	1601	1463	6.96
11	A"	988	903	1.55
12	A"	100	92	1.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.017	-0.649	0.000
C2	0.000	0.545	0.000
O3	1.243	0.424	0.000
H4	-0.515	-1.638	0.000
H5	-1.664	-0.563	0.895
H6	-1.664	-0.563	-0.895

	C1	C2	O3	H4	H5	H6
C1		1.5682	2.5011	1.1095	1.1082	1.1082
C2	1.5682		1.2487	2.2433	2.1907	2.1907
O3	2.5011	1.2487		2.7094	3.1978	3.1978
H4	1.1095	2.2433	2.7094		1.8108	1.8108
H5	1.1082	2.1907	3.1978	1.8108		1.7905
H6	1.1082	2.1907	3.1978	1.8108	1.7905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	124.834	C2	C1	H4	112.686
C2	C1	H5	108.653	C2	C1	H6	108.653
H4	C1	H5	109.479	H4	C1	H6	109.479
H5	C1	H6	107.765

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

using model chemistry: PBEPBE/STO-3G

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	-0.255
2	C	0.072
3	O	-0.112
4	H	0.093
5	H	0.101
6	H	0.101

	x	y	z	Total
	-1.079	-0.972	0.000	1.453
CHELPG
AIM
ESP

	x	y	z
x	2.548	0.304	0.000
y	0.304	1.522	0.000
z	0.000	0.000	1.276

<r²>	45.218
(<r²>)^1/2	6.724

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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