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	hartrees
Energy at 0K	-153.150742
Energy at 298.15K	-153.152965
HF Energy	-153.150742
Nuclear repulsion energy	62.734695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3059	3013	11.09
2	A'	2964	2918	12.35
3	A'	1850	1821	147.36
4	A'	1426	1405	22.71
5	A'	1320	1300	13.18
6	A'	1024	1008	15.47
7	A'	820	807	7.80
8	A'	458	451	4.79
9	A"	3066	3019	1.46
10	A"	1420	1399	10.96
11	A"	929	915	0.02
12	A"	103	101	0.92

Atom	x (Å)	y (Å)	z (Å)
C1	-0.971	-0.663	0.000
C2	0.000	0.497	0.000
O3	1.188	0.471	0.000
H4	-0.447	-1.627	0.000
H5	-1.615	-0.575	0.880
H6	-1.615	-0.575	-0.880

	C1	C2	O3	H4	H5	H6
C1		1.5127	2.4378	1.0969	1.0944	1.0944
C2	1.5127		1.1878	2.1706	2.1293	2.1293
O3	2.4378	1.1878		2.6592	3.1184	3.1184
H4	1.0969	2.1706	2.6592		1.8015	1.8015
H5	1.0944	2.1293	3.1184	1.8015		1.7601
H6	1.0944	2.1293	3.1184	1.8015	1.7601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	128.636	C2	C1	H4	111.569
C2	C1	H5	108.451	C2	C1	H6	108.451
H4	C1	H5	110.587	H4	C1	H6	110.587
H5	C1	H6	107.052

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

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.169
2	C	-0.044
3	O	-0.313
4	H	0.162
5	H	0.182
6	H	0.182

	x	y	z	Total
	-2.076	-1.397	0.000	2.502
CHELPG
AIM
ESP

	x	y	z
x	5.510	0.451	0.000
y	0.451	4.980	0.000
z	0.000	0.000	3.768

<r²>	44.626
(<r²>)^1/2	6.680

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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