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	hartrees
Energy at 0K	-153.184800
Energy at 298.15K
HF Energy	-153.184800
Nuclear repulsion energy	63.175601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3010	7.60
2	A'	3050	2916	6.38
3	A'	1971	1885	156.65
4	A'	1459	1395	19.14
5	A'	1356	1296	15.68
6	A'	1059	1012	15.93
7	A'	862	824	5.46
8	A'	475	454	5.82
9	A"	3154	3015	1.21
10	A"	1458	1394	12.25
11	A"	946	905	0.00
12	A"	60i	57i	0.97

Atom	x (Å)	y (Å)	z (Å)
C1	-0.960	-0.666	0.000
C2	0.000	0.498	0.000
O3	1.173	0.475	0.000
H4	-0.426	-1.618	0.000
H5	-1.598	-0.587	0.879
H6	-1.598	-0.587	-0.879

	C1	C2	O3	H4	H5	H6
C1		1.5092	2.4197	1.0916	1.0887	1.0887
C2	1.5092		1.1733	2.1583	2.1219	2.1219
O3	2.4197	1.1733		2.6341	3.0951	3.0951
H4	1.0916	2.1583	2.6341		1.7918	1.7918
H5	1.0887	2.1219	3.0951	1.7918		1.7574
H6	1.0887	2.1219	3.0951	1.7918	1.7574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	128.423	C2	C1	H4	111.154
C2	C1	H5	108.443	C2	C1	H6	108.443
H4	C1	H5	110.532	H4	C1	H6	110.532
H5	C1	H6	107.630

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.179
2	C	0.038
3	O	-0.146
4	H	0.091
5	H	0.099
6	H	0.099

	x	y	z	Total
	-2.100	-1.404	0.000	2.526
CHELPG
AIM
ESP

	x	y	z
x	4.662	0.429	0.000
y	0.429	3.895	0.000
z	0.000	0.000	3.149

<r²>	43.960
(<r²>)^1/2	6.630

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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