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	hartrees
Energy at 0K	-152.356600
Energy at 298.15K	-152.358846
HF Energy	-152.356600
Nuclear repulsion energy	62.930325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3068	3034	7.69
2	A'	2945	2913	9.77
3	A'	1917	1896	136.86
4	A'	1346	1331	25.86
5	A'	1251	1238	25.57
6	A'	1006	995	12.65
7	A'	886	876	2.87
8	A'	443	438	4.07
9	A"	3080	3046	0.97
10	A"	1341	1326	16.04
11	A"	884	874	0.46
12	A"	130	129	3.54

Atom	x (Å)	y (Å)	z (Å)
C1	-0.967	-0.637	0.000
C2	0.000	0.491	0.000
O3	1.189	0.448	0.000
H4	-0.454	-1.625	0.000
H5	-1.627	-0.540	0.887
H6	-1.627	-0.540	-0.887

	C1	C2	O3	H4	H5	H6
C1		1.4860	2.4139	1.1131	1.1094	1.1094
C2	1.4860		1.1896	2.1640	2.1204	2.1204
O3	2.4139	1.1896		2.6452	3.1131	3.1131
H4	1.1131	2.1640	2.6452		1.8270	1.8270
H5	1.1094	2.1204	3.1131	1.8270		1.7736
H6	1.1094	2.1204	3.1131	1.8270	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	128.556	C2	C1	H4	111.933
C2	C1	H5	108.706	C2	C1	H6	108.706
H4	C1	H5	110.582	H4	C1	H6	110.582
H5	C1	H6	106.135

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

using model chemistry: LSDA/cc-pVDZ

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	-0.174
2	C	-0.069
3	O	-0.066
4	H	0.084
5	H	0.113
6	H	0.113

	x	y	z	Total
	-1.938	-1.305	0.000	2.337
CHELPG
AIM
ESP

	x	y	z
x	4.432	0.547	0.000
y	0.547	3.710	0.000
z	0.000	0.000	2.806

<r²>	43.903
(<r²>)^1/2	6.626

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

using model chemistry: LSDA/cc-pVDZ

States and conformations

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