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	hartrees
Energy at 0K	-156.408819
Energy at 298.15K	-156.415127
HF Energy	-156.226903
Nuclear repulsion energy	109.076600

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3299	3137	11.93
2	A'	3197	3041	14.49
3	A'	3190	3034	29.51
4	A'	3175	3019	6.58
5	A'	3149	2995	14.70
6	A'	3050	2900	34.32
7	A'	1544	1468	1.59
8	A'	1539	1464	7.37
9	A'	1501	1427	15.80
10	A'	1439	1368	1.27
11	A'	1361	1294	0.92
12	A'	1304	1240	1.91
13	A'	1207	1148	0.67
14	A'	1156	1100	0.61
15	A'	1007	957	4.52
16	A'	896	852	5.72
17	A'	510	485	0.61
18	A'	289	275	0.20
19	A"	3100	2948	19.64
20	A"	1499	1426	7.19
21	A"	1041	990	1.01
22	A"	1000	951	33.42
23	A"	781	742	61.96
24	A"	736	700	0.36
25	A"	544	517	7.54
26	A"	217	206	2.14
27	A"	142	135	1.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.360	-1.418	0.000
C2	0.147	-0.747	0.000
C3	0.000	0.633	0.000
C4	-1.316	1.342	0.000
H5	2.299	-0.876	0.000
H6	1.406	-2.498	0.000
H7	-0.761	-1.345	0.000
H8	0.898	1.246	0.000
H9	-2.148	0.636	0.000
H10	-1.421	1.989	0.878
H11	-1.421	1.989	-0.878

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3865	2.4610	3.8446	1.0834	1.0812	2.1229	2.7034	4.0654	4.4845	4.4845
C2	1.3865		1.3873	2.5502	2.1552	2.1572	1.0881	2.1290	2.6795	3.2728	3.2728
C3	2.4610	1.3873		1.4950	2.7497	3.4324	2.1197	1.0871	2.1484	2.1512	2.1512
C4	3.8446	2.5502	1.4950		4.2410	4.7073	2.7441	2.2162	1.0916	1.0952	1.0952
H5	1.0834	2.1552	2.7497	4.2410		1.8511	3.0956	2.5424	4.6968	4.7763	4.7763
H6	1.0812	2.1572	3.4324	4.7073	1.8511		2.4552	3.7781	4.7388	5.3755	5.3755
H7	2.1229	1.0881	2.1197	2.7441	3.0956	2.4552		3.0768	2.4183	3.5102	3.5102
H8	2.7034	2.1290	1.0871	2.2162	2.5424	3.7781	3.0768		3.1068	2.5884	2.5884
H9	4.0654	2.6795	2.1484	1.0916	4.6968	4.7388	2.4183	3.1068		1.7693	1.7693
H10	4.4845	3.2728	2.1512	1.0952	4.7763	5.3755	3.5102	2.5884	1.7693		1.7555
H11	4.4845	3.2728	2.1512	1.0952	4.7763	5.3755	3.5102	2.5884	1.7693	1.7555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.053	C1	C2	H7	117.647
C2	C1	H5	121.035	C2	C1	H6	121.406
C2	C3	C4	124.407	C2	C3	H8	118.216
C3	C2	H7	117.300	C3	C4	H9	111.358
C3	C4	H10	111.365	C3	C4	H11	111.365
C4	C3	H8	117.377	H5	C1	H6	117.559
H9	C4	H10	108.004	H9	C4	H11	108.004
H10	C4	H11	106.532

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

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

using model chemistry: B2PLYP=FULL/6-31+G**

States and conformations

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