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	hartrees
Energy at 0K	-191.339310
Energy at 298.15K	-191.344098
HF Energy	-191.339310
Nuclear repulsion energy	112.564432

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3467	2968	4.20
2	A'	3352	2869	1.81
3	A'	3322	2843	11.87
4	A'	3206	2744	7.98
5	A'	1945	1665	260.73
6	A'	1610	1378	11.72
7	A'	1596	1366	26.29
8	A'	1549	1326	25.47
9	A'	1375	1177	94.73
10	A'	1169	1000	7.27
11	A'	1006	861	6.01
12	A'	874	748	0.54
13	A'	570	488	20.97
14	A'	407	349	2.09
15	A"	3261	2791	18.33
16	A"	1615	1382	8.78
17	A"	1131	968	4.18
18	A"	667	571	57.10
19	A"	548	469	7.64
20	A"	328	281	0.02
21	A"	103	88	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.160	0.000
O2	0.356	1.305	0.000
C3	-1.427	-0.182	0.000
C4	0.990	-0.984	0.000
H5	-2.146	0.613	0.000
H6	-1.763	-1.201	0.000
H7	1.998	-0.594	0.000
H8	0.842	-1.610	0.876
H9	0.842	-1.610	-0.876

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.1998	1.4673	1.5125	2.1937	2.2272	2.1355	2.1463	2.1463
O2	1.1998		2.3222	2.3755	2.5968	3.2826	2.5108	3.0823	3.0823
C3	1.4673	2.3222		2.5462	1.0723	1.0732	3.4495	2.8201	2.8201
C4	1.5125	2.3755	2.5462		3.5193	2.7612	1.0809	1.0862	1.0862
H5	2.1937	2.5968	1.0723	3.5193		1.8544	4.3166	3.8260	3.8260
H6	2.2272	3.2826	1.0732	2.7612	1.8544		3.8095	2.7784	2.7784
H7	2.1355	2.5108	3.4495	1.0809	4.3166	3.8095		1.7701	1.7701
H8	2.1463	3.0823	2.8201	1.0862	3.8260	2.7784	1.7701		1.7513
H9	2.1463	3.0823	2.8201	1.0862	3.8260	2.7784	1.7701	1.7513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.672	C1	C3	H6	121.717
C1	C4	H7	109.735	C1	C4	H8	110.280
C1	C4	H9	110.280	O2	C1	C3	120.747
O2	C1	C4	121.855	C3	C1	C4	117.397
H5	C3	H6	119.610	H7	C4	H8	109.533
H7	C4	H9	109.533	H8	C4	H9	107.443

All results from a given calculation for CH₃COCH₂ (Acetonyl radical)

using model chemistry: ROHF/6-31+G**

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	0.522
2	O	-0.528
3	C	-0.374
4	C	-0.745
5	H	0.241
6	H	0.220
7	H	0.238
8	H	0.213
9	H	0.213

<r²>	76.656
(<r²>)^1/2	8.755

All results from a given calculation for CH3COCH2 (Acetonyl radical)

using model chemistry: ROHF/6-31+G**

States and conformations

All results from a given calculation for CH₃COCH₂ (Acetonyl radical)