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	hartrees
Energy at 0K	-153.187516
Energy at 298.15K
HF Energy	-153.187516
Nuclear repulsion energy	63.191646

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3010	7.27
2	A'	3049	2917	6.30
3	A'	1965	1880	166.77
4	A'	1459	1395	20.34
5	A'	1356	1297	16.19
6	A'	1060	1014	16.31
7	A'	864	826	5.29
8	A'	476	455	6.17
9	A"	3153	3016	0.79
10	A"	1457	1393	13.21
11	A"	949	908	0.00
12	A"	58i	55i	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	-0.960	-0.668	0.000
C2	0.000	0.495	0.000
O3	1.173	0.479	0.000
H4	-0.425	-1.619	0.000
H5	-1.598	-0.588	0.879
H6	-1.598	-0.588	-0.879

	C1	C2	O3	H4	H5	H6
C1		1.5082	2.4214	1.0915	1.0886	1.0886
C2	1.5082		1.1728	2.1568	2.1208	2.1208
O3	2.4214	1.1728		2.6369	3.0958	3.0958
H4	1.0915	2.1568	2.6369		1.7920	1.7920
H5	1.0886	2.1208	3.0958	1.7920		1.7573
H6	1.0886	2.1208	3.0958	1.7920	1.7573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	128.719	C2	C1	H4	111.105
C2	C1	H5	108.426	C2	C1	H6	108.426
H4	C1	H5	110.568	H4	C1	H6	110.568
H5	C1	H6	107.639

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

using model chemistry: wB97X-D/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.482
2	C	0.073
3	O	-0.396
4	H	0.265
5	H	0.270
6	H	0.270

	x	y	z	Total
	-2.150	-1.470	0.000	2.605
CHELPG
AIM
ESP

	x	y	z
x	5.166	0.323	0.000
y	0.323	4.524	0.000
z	0.000	0.000	3.607

<r²>	44.087
(<r²>)^1/2	6.640

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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