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	hartrees
Energy at 0K	-152.299097
Energy at 298.15K	-152.301387
Nuclear repulsion energy	62.418307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3073	3011	9.60
2	A'	2963	2903	8.36
3	A'	1828	1791	105.34
4	A'	1434	1405	33.54
5	A'	1353	1325	39.18
6	A'	1055	1033	17.09
7	A'	914	895	3.79
8	A'	447	438	4.23
9	A"	3086	3024	0.03
10	A"	1428	1399	23.97
11	A"	948	929	1.91
12	A"	132	130	4.18

Atom	x (Å)	y (Å)	z (Å)
C1	-0.985	-0.626	0.000
C2	0.000	0.482	0.000
O3	1.213	0.442	0.000
H4	-0.509	-1.625	0.000
H5	-1.641	-0.526	0.883
H6	-1.641	-0.526	-0.883

	C1	C2	O3	H4	H5	H6
C1		1.4823	2.4436	1.1071	1.1042	1.1042
C2	1.4823		1.2133	2.1673	2.1182	2.1182
O3	2.4436	1.2133		2.6899	3.1398	3.1398
H4	1.1071	2.1673	2.6899		1.8081	1.8081
H5	1.1042	2.1182	3.1398	1.8081		1.7662
H6	1.1042	2.1182	3.1398	1.8081	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	129.784	C2	C1	H4	112.842
C2	C1	H5	109.086	C2	C1	H6	109.086
H4	C1	H5	109.696	H4	C1	H6	109.696
H5	C1	H6	106.215

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

using model chemistry: LSDA/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	-0.613
2	C	0.253
3	O	-0.292
4	H	0.201
5	H	0.225
6	H	0.225

	x	y	z	Total
	-2.411	-1.507	0.000	2.843
CHELPG
AIM
ESP

	x	y	z
x	4.355	0.478	0.000
y	0.478	3.175	0.000
z	0.000	0.000	2.563

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G

States and conformations

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