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	hartrees
Energy at 0K	-156.411023
Energy at 298.15K	-156.417375
HF Energy	-156.227123
Nuclear repulsion energy	108.762623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3279	3153	10.21
2	A'	3175	3054	33.58
3	A'	3172	3051	4.61
4	A'	3161	3040	4.47
5	A'	3128	3009	14.40
6	A'	3026	2910	33.51
7	A'	1526	1468	2.39
8	A'	1511	1453	6.90
9	A'	1466	1410	14.33
10	A'	1399	1345	1.16
11	A'	1341	1290	1.15
12	A'	1290	1241	2.39
13	A'	1198	1152	0.80
14	A'	1147	1103	0.88
15	A'	988	950	3.47
16	A'	887	853	6.33
17	A'	507	488	0.71
18	A'	289	278	0.25
19	A"	3077	2959	18.75
20	A"	1458	1403	5.90
21	A"	1023	984	3.69
22	A"	996	958	25.20
23	A"	807	776	50.63
24	A"	742	713	0.17
25	A"	547	526	6.31
26	A"	223	214	1.79
27	A"	152	146	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	1.363	-1.420	0.000
C2	0.146	-0.748	0.000
C3	0.000	0.634	0.000
C4	-1.318	1.344	0.000
H5	2.306	-0.874	0.000
H6	1.408	-2.507	0.000
H7	-0.768	-1.351	0.000
H8	0.904	1.249	0.000
H9	-2.154	0.633	0.000
H10	-1.421	1.995	0.883
H11	-1.421	1.995	-0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3899	2.4655	3.8505	1.0901	1.0880	2.1315	2.7088	4.0723	4.4940	4.4940
C2	1.3899		1.3901	2.5534	2.1632	2.1653	1.0947	2.1365	2.6830	3.2805	3.2805
C3	2.4655	1.3901		1.4967	2.7550	3.4430	2.1284	1.0938	2.1541	2.1568	2.1568
C4	3.8505	2.5534	1.4967		4.2482	4.7187	2.7504	2.2242	1.0980	1.1018	1.1018
H5	1.0901	2.1632	2.7550	4.2482		1.8640	3.1102	2.5437	4.7074	4.7854	4.7854
H6	1.0880	2.1653	3.4430	4.7187	1.8640		2.4644	3.7905	4.7490	5.3907	5.3907
H7	2.1315	1.0947	2.1284	2.7504	3.1102	2.4644		3.0914	2.4201	3.5215	3.5215
H8	2.7088	2.1365	1.0938	2.2242	2.5437	3.7905	3.0914		3.1201	2.5972	2.5972
H9	4.0723	2.6830	2.1541	1.0980	4.7074	4.7490	2.4201	3.1201		1.7809	1.7809
H10	4.4940	3.2805	2.1568	1.1018	4.7854	5.3907	3.5215	2.5972	1.7809		1.7657
H11	4.4940	3.2805	2.1568	1.1018	4.7854	5.3907	3.5215	2.5972	1.7809	1.7657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.963	C1	C2	H7	117.666
C2	C1	H5	120.963	C2	C1	H6	121.340
C2	C3	C4	124.343	C2	C3	H8	118.181
C3	C2	H7	117.371	C3	C4	H9	111.317
C3	C4	H10	111.293	C3	C4	H11	111.293
C4	C3	H8	117.476	H5	C1	H6	117.698
H9	C4	H10	108.114	H9	C4	H11	108.114
H10	C4	H11	106.509

All results from a given calculation for CH₃CHCHCH₂ (methylallyl radical)

using model chemistry: B2PLYP=FULL/aug-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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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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All results from a given calculation for CH3CHCHCH2 (methylallyl radical)

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHCHCH₂ (methylallyl radical)