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	hartrees
Energy at 0K	-152.349924
Energy at 298.15K	-152.352173
Nuclear repulsion energy	62.925409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3074	3016	7.19
2	A'	2968	2913	6.66
3	A'	1926	1890	114.71
4	A'	1413	1387	25.92
5	A'	1309	1285	26.60
6	A'	1029	1010	15.34
7	A'	891	875	4.27
8	A'	448	439	4.85
9	A"	3084	3027	0.03
10	A"	1406	1380	16.80
11	A"	913	896	1.05
12	A"	125	122	3.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.969	-0.635	0.000
C2	0.000	0.495	0.000
O3	1.191	0.444	0.000
H4	-0.463	-1.619	0.000
H5	-1.625	-0.544	0.883
H6	-1.625	-0.544	-0.883

	C1	C2	O3	H4	H5	H6
C1		1.4885	2.4139	1.1064	1.1036	1.1036
C2	1.4885		1.1918	2.1643	2.1208	2.1208
O3	2.4139	1.1918		2.6438	3.1114	3.1114
H4	1.1064	2.1643	2.6438		1.8126	1.8126
H5	1.1036	2.1208	3.1114	1.8126		1.7653
H6	1.1036	2.1208	3.1114	1.8126	1.7653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	128.131	C2	C1	H4	112.196
C2	C1	H5	108.901	C2	C1	H6	108.901
H4	C1	H5	110.212	H4	C1	H6	110.212
H5	C1	H6	106.227

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	-0.629
2	C	0.240
3	O	-0.268
4	H	0.206
5	H	0.225
6	H	0.225

	x	y	z	Total
	-2.071	-1.320	0.000	2.456
CHELPG
AIM
ESP

	x	y	z
x	4.288	0.474	0.000
y	0.474	3.317	0.000
z	0.000	0.000	2.667

<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)