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	hartrees
Energy at 0K	-156.148062
Energy at 298.15K	-156.154535
HF Energy	-155.525674
Nuclear repulsion energy	109.956298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3352	3150	4.40
2	A'	3244	3049	13.80
3	A'	3240	3046	7.84
4	A'	3224	3031	4.76
5	A'	3209	3017	6.84
6	A'	3096	2910	21.26
7	A'	1559	1465	8.40
8	A'	1531	1439	1.36
9	A'	1503	1412	15.85
10	A'	1439	1353	1.67
11	A'	1372	1290	0.17
12	A'	1330	1250	2.28
13	A'	1190	1118	0.46
14	A'	1154	1084	0.48
15	A'	1012	951	5.03
16	A'	907	852	5.12
17	A'	517	486	0.75
18	A'	290	273	0.20
19	A"	3167	2976	11.01
20	A"	1520	1429	5.74
21	A"	1083	1018	16.19
22	A"	1051	988	3.70
23	A"	834	784	45.14
24	A"	791	743	1.00
25	A"	584	549	4.67
26	A"	237	223	1.40
27	A"	168	157	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	1.353	-1.397	0.000
C2	0.149	-0.738	0.000
C3	0.000	0.622	0.000
C4	-1.311	1.325	0.000
H5	2.284	-0.850	0.000
H6	1.407	-2.474	0.000
H7	-0.755	-1.337	0.000
H8	0.894	1.235	0.000
H9	-2.138	0.617	0.000
H10	-1.417	1.969	0.875
H11	-1.417	1.969	-0.875

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3721	2.4306	3.8087	1.0799	1.0778	2.1088	2.6724	4.0304	4.4460	4.4460
C2	1.3721		1.3685	2.5276	2.1372	2.1436	1.0850	2.1092	2.6589	3.2476	3.2476
C3	2.4306	1.3685		1.4877	2.7169	3.4008	2.1002	1.0837	2.1383	2.1417	2.1417
C4	3.8087	2.5276	1.4877		4.2015	4.6711	2.7196	2.2068	1.0883	1.0919	1.0919
H5	1.0799	2.1372	2.7169	4.2015		1.8451	3.0777	2.5061	4.6589	4.7333	4.7333
H6	1.0778	2.1436	3.4008	4.6711	1.8451		2.4429	3.7445	4.7037	5.3366	5.3366
H7	2.1088	1.0850	2.1002	2.7196	3.0777	2.4429		3.0559	2.3944	3.4837	3.4837
H8	2.6724	2.1092	1.0837	2.2068	2.5061	3.7445	3.0559		3.0943	2.5771	2.5771
H9	4.0304	2.6589	2.1383	1.0883	4.6589	4.7037	2.3944	3.0943		1.7648	1.7648
H10	4.4460	3.2476	2.1417	1.0919	4.7333	5.3366	3.4837	2.5771	1.7648		1.7503
H11	4.4460	3.2476	2.1417	1.0919	4.7333	5.3366	3.4837	2.5771	1.7648	1.7503

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.970	C1	C2	H7	117.761
C2	C1	H5	120.837	C2	C1	H6	121.620
C2	C3	C4	124.435	C2	C3	H8	118.198
C3	C2	H7	117.270	C3	C4	H9	111.273
C3	C4	H10	111.324	C3	C4	H11	111.324
C4	C3	H8	117.367	H5	C1	H6	117.543
H9	C4	H10	108.087	H9	C4	H11	108.087
H10	C4	H11	106.546

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

using model chemistry: MP2=FULL/6-31G(2df,p)

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: MP2=FULL/6-31G(2df,p)

States and conformations

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