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	hartrees
Energy at 0K	-153.036243
Energy at 298.15K	-153.038482
HF Energy	-153.036243
Nuclear repulsion energy	62.600763

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3048	3016	12.62
2	A'	2948	2917	16.35
3	A'	1868	1849	136.07
4	A'	1425	1411	25.64
5	A'	1314	1301	20.48
6	A'	1018	1008	13.46
7	A'	841	833	5.86
8	A'	453	448	3.93
9	A"	3057	3025	2.31
10	A"	1415	1401	15.44
11	A"	923	913	0.06
12	A"	118	117	2.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.972	-0.658	0.000
C2	0.000	0.500	0.000
O3	1.191	0.466	0.000
H4	-0.450	-1.630	0.000
H5	-1.624	-0.575	0.883
H6	-1.624	-0.575	-0.883

	C1	C2	O3	H4	H5	H6
C1		1.5118	2.4371	1.1037	1.1006	1.1006
C2	1.5118		1.1914	2.1776	2.1379	2.1379
O3	2.4371	1.1914		2.6619	3.1277	3.1277
H4	1.1037	2.1776	2.6619		1.8090	1.8090
H5	1.1006	2.1379	3.1277	1.8090		1.7658
H6	1.1006	2.1379	3.1277	1.8090	1.7658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	128.339	C2	C1	H4	111.778
C2	C1	H5	108.819	C2	C1	H6	108.819
H4	C1	H5	110.299	H4	C1	H6	110.299
H5	C1	H6	106.675

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

using model chemistry: PBEPBE/6-311G*

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	-0.707
2	C	0.159
3	O	-0.181
4	H	0.229
5	H	0.250
6	H	0.250

	x	y	z	Total
	-1.924	-1.290	0.000	2.317
CHELPG
AIM
ESP

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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