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	hartrees
Energy at 0K	-156.177445
Energy at 298.15K	-156.183774
HF Energy	-155.526130
Nuclear repulsion energy	109.050322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3297	3124	8.38
2	A'	3200	3031	20.66
3	A'	3197	3029	8.99
4	A'	3186	3018	4.84
5	A'	3158	2992	11.55
6	A'	3063	2902	24.21
7	A'	1542	1461	5.64
8	A'	1530	1449	1.11
9	A'	1502	1423	11.12
10	A'	1443	1367	1.25
11	A'	1360	1289	0.54
12	A'	1301	1232	1.77
13	A'	1202	1139	0.28
14	A'	1156	1096	0.04
15	A'	1002	950	3.26
16	A'	892	846	3.48
17	A'	506	479	0.58
18	A'	286	271	0.15
19	A"	3118	2954	18.18
20	A"	1509	1430	4.56
21	A"	1044	989	1.56
22	A"	1012	958	18.28
23	A"	784	743	41.17
24	A"	744	705	0.06
25	A"	553	524	4.19
26	A"	220	208	1.30
27	A"	146	139	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	1.366	-1.411	0.000
C2	0.149	-0.747	0.000
C3	0.000	0.632	0.000
C4	-1.322	1.337	0.000
H5	2.301	-0.862	0.000
H6	1.420	-2.491	0.000
H7	-0.757	-1.349	0.000
H8	0.896	1.248	0.000
H9	-2.151	0.625	0.000
H10	-1.430	1.982	0.879
H11	-1.430	1.982	-0.879

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3865	2.4575	3.8441	1.0838	1.0817	2.1241	2.7003	4.0637	4.4838	4.4838
C2	1.3865		1.3868	2.5506	2.1548	2.1585	1.0879	2.1300	2.6779	3.2731	3.2731
C3	2.4575	1.3868		1.4985	2.7433	3.4309	2.1206	1.0871	2.1511	2.1543	2.1543
C4	3.8441	2.5506	1.4985		4.2382	4.7090	2.7443	2.2199	1.0924	1.0956	1.0956
H5	1.0838	2.1548	2.7433	4.2382		1.8517	3.0964	2.5353	4.6935	4.7731	4.7731
H6	1.0817	2.1585	3.4309	4.7090	1.8517		2.4589	3.7759	4.7395	5.3767	5.3767
H7	2.1241	1.0879	2.1206	2.7443	3.0964	2.4589		3.0783	2.4161	3.5101	3.5101
H8	2.7003	2.1300	1.0871	2.2199	2.5353	3.7759	3.0783		3.1098	2.5924	2.5924
H9	4.0637	2.6779	2.1511	1.0924	4.6935	4.7395	2.4161	3.1098		1.7704	1.7704
H10	4.4838	3.2731	2.1543	1.0956	4.7731	5.3767	3.5101	2.5924	1.7704		1.7573
H11	4.4838	3.2731	2.1543	1.0956	4.7731	5.3767	3.5101	2.5924	1.7704	1.7573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.783	C1	C2	H7	117.783
C2	C1	H5	120.968	C2	C1	H6	121.493
C2	C3	C4	124.215	C2	C3	H8	118.361
C3	C2	H7	117.434	C3	C4	H9	111.281
C3	C4	H10	111.338	C3	C4	H11	111.338
C4	C3	H8	117.424	H5	C1	H6	117.539
H9	C4	H10	108.022	H9	C4	H11	108.022
H10	C4	H11	106.638

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

using model chemistry: QCISD/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: QCISD/6-31G(2df,p)

States and conformations

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