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	hartrees
Energy at 0K	-156.432230
Energy at 298.15K	-156.438546
HF Energy	-156.240379
Nuclear repulsion energy	109.181999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3268	3268	16.63
2	A'	3170	3170	24.32
3	A'	3165	3165	27.85
4	A'	3150	3150	7.94
5	A'	3126	3126	16.31
6	A'	3033	3033	36.05
7	A'	1545	1545	6.81
8	A'	1535	1535	2.80
9	A'	1503	1503	16.52
10	A'	1444	1444	1.90
11	A'	1364	1364	0.31
12	A'	1305	1305	1.88
13	A'	1196	1196	0.39
14	A'	1155	1155	0.28
15	A'	1010	1010	4.90
16	A'	895	895	4.90
17	A'	512	512	0.66
18	A'	291	291	0.16
19	A"	3076	3076	27.46
20	A"	1509	1509	8.16
21	A"	1045	1045	1.49
22	A"	997	997	29.92
23	A"	772	772	56.29
24	A"	731	731	1.47
25	A"	547	547	6.92
26	A"	218	218	2.05
27	A"	144	144	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	1.358	-1.416	0.000
C2	0.148	-0.745	0.000
C3	0.000	0.631	0.000
C4	-1.315	1.340	0.000
H5	2.298	-0.876	0.000
H6	1.406	-2.496	0.000
H7	-0.760	-1.346	0.000
H8	0.898	1.245	0.000
H9	-2.150	0.638	0.000
H10	-1.421	1.988	0.877
H11	-1.421	1.988	-0.877

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3833	2.4563	3.8396	1.0838	1.0816	2.1198	2.7003	4.0650	4.4812	4.4812
C2	1.3833		1.3841	2.5478	2.1538	2.1557	1.0889	2.1267	2.6822	3.2718	3.2718
C3	2.4563	1.3841		1.4942	2.7481	3.4286	2.1175	1.0876	2.1499	2.1520	2.1520
C4	3.8396	2.5478	1.4942		4.2387	4.7035	2.7425	2.2146	1.0914	1.0954	1.0954
H5	1.0838	2.1538	2.7481	4.2387		1.8498	3.0942	2.5417	4.6985	4.7755	4.7755
H6	1.0816	2.1557	3.4286	4.7035	1.8498		2.4529	3.7757	4.7397	5.3733	5.3733
H7	2.1198	1.0889	2.1175	2.7425	3.0942	2.4529		3.0755	2.4214	3.5099	3.5099
H8	2.7003	2.1267	1.0876	2.2146	2.5417	3.7757	3.0755		3.1075	2.5879	2.5879
H9	4.0650	2.6822	2.1499	1.0914	4.6985	4.7397	2.4214	3.1075		1.7677	1.7677
H10	4.4812	3.2718	2.1520	1.0954	4.7755	5.3733	3.5099	2.5879	1.7677		1.7536
H11	4.4812	3.2718	2.1520	1.0954	4.7755	5.3733	3.5099	2.5879	1.7677	1.7536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.141	C1	C2	H7	117.568
C2	C1	H5	121.142	C2	C1	H6	121.504
C2	C3	C4	124.507	C2	C3	H8	118.229
C3	C2	H7	117.291	C3	C4	H9	111.556
C3	C4	H10	111.479	C3	C4	H11	111.479
C4	C3	H8	117.264	H5	C1	H6	117.354
H9	C4	H10	107.869	H9	C4	H11	107.869
H10	C4	H11	106.346

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

using model chemistry: B2PLYP=FULL/6-311G*

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/6-311G*

States and conformations

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