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	hartrees
Energy at 0K	-152.311961
Energy at 298.15K	-152.314326
HF Energy	-152.311961
Nuclear repulsion energy	63.367857

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3290	2987	10.02
2	A'	3188	2895	7.23
3	A'	2132	1936	250.54
4	A'	1554	1411	18.92
5	A'	1468	1333	7.94
6	A'	1140	1035	17.06
7	A'	924	839	1.71
8	A'	506	460	8.35
9	A"	3289	2986	5.61
10	A"	1559	1416	11.65
11	A"	1028	933	0.00
12	A"	118	107	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.953	-0.682	0.000
C2	0.000	0.491	0.000
O3	1.162	0.500	0.000
H4	-0.399	-1.622	0.000
H5	-1.591	-0.615	0.881
H6	-1.591	-0.615	-0.881

	C1	C2	O3	H4	H5	H6
C1		1.5116	2.4228	1.0910	1.0901	1.0901
C2	1.5116		1.1622	2.1511	2.1287	2.1287
O3	2.4228	1.1622		2.6347	3.0981	3.0981
H4	1.0910	2.1511	2.6347		1.7919	1.7919
H5	1.0901	2.1287	3.0981	1.7919		1.7626
H6	1.0901	2.1287	3.0981	1.7919	1.7626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	129.490	C2	C1	H4	110.440
C2	C1	H5	108.733	C2	C1	H6	108.733
H4	C1	H5	110.483	H4	C1	H6	110.483
H5	C1	H6	107.899

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

using model chemistry: HF/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	-0.062
2	C	0.076
3	O	-0.221
4	H	0.065
5	H	0.071
6	H	0.071

	x	y	z	Total
	-2.398	-1.301	0.000	2.728
CHELPG
AIM
ESP

	x	y	z
x	3.997	0.346	0.000
y	0.346	3.193	0.000
z	0.000	0.000	2.627

<r²>	44.038
(<r²>)^1/2	6.636

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

using model chemistry: HF/cc-pVDZ

States and conformations

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