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	hartrees
Energy at 0K	-155.534560
Energy at 298.15K	-155.540953
HF Energy	-155.534560
Nuclear repulsion energy	109.111806

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3387	2898	27.38
2	A'	3301	2824	61.35
3	A'	3298	2822	5.92
4	A'	3287	2813	11.01
5	A'	3239	2772	31.34
6	A'	3163	2706	49.56
7	A'	1639	1402	3.69
8	A'	1630	1395	4.44
9	A'	1600	1369	6.91
10	A'	1551	1327	1.47
11	A'	1448	1239	0.52
12	A'	1345	1151	1.22
13	A'	1243	1063	0.15
14	A'	1195	1023	0.21
15	A'	1068	914	1.71
16	A'	924	791	2.04
17	A'	529	452	0.41
18	A'	305	261	0.11
19	A"	3201	2739	48.54
20	A"	1613	1380	5.95
21	A"	1114	953	0.04
22	A"	1015	869	33.14
23	A"	776	664	55.50
24	A"	742	635	0.48
25	A"	556	476	6.28
26	A"	219	188	2.09
27	A"	130	111	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	1.366	-1.417	0.000
C2	0.146	-0.749	0.000
C3	0.000	0.633	0.000
C4	-1.321	1.344	0.000
H5	2.298	-0.879	0.000
H6	1.415	-2.490	0.000
H7	-0.751	-1.348	0.000
H8	0.889	1.243	0.000
H9	-2.150	0.646	0.000
H10	-1.425	1.983	0.873
H11	-1.425	1.983	-0.873

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3900	2.4626	3.8519	1.0759	1.0743	2.1180	2.7022	4.0765	4.4841	4.4841
C2	1.3900		1.3895	2.5560	2.1552	2.1537	1.0793	2.1263	2.6874	3.2706	3.2706
C3	2.4626	1.3895		1.5000	2.7505	3.4280	2.1186	1.0787	2.1505	2.1485	2.1485
C4	3.8519	2.5560	1.5000		4.2467	4.7095	2.7518	2.2122	1.0842	1.0871	1.0871
H5	1.0759	2.1552	2.7505	4.2467		1.8368	3.0849	2.5473	4.7024	4.7762	4.7762
H6	1.0743	2.1537	3.4280	4.7095	1.8368		2.4483	3.7699	4.7481	5.3696	5.3696
H7	2.1180	1.0793	2.1186	2.7518	3.0849	2.4483		3.0672	2.4362	3.5093	3.5093
H8	2.7022	2.1263	1.0787	2.2122	2.5473	3.7699	3.0672		3.0978	2.5815	2.5815
H9	4.0765	2.6874	2.1505	1.0842	4.7024	4.7481	2.4362	3.0978		1.7542	1.7542
H10	4.4841	3.2706	2.1485	1.0871	4.7762	5.3696	3.5093	2.5815	1.7542		1.7461
H11	4.4841	3.2706	2.1485	1.0871	4.7762	5.3696	3.5093	2.5815	1.7542	1.7461

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.752	C1	C2	H7	117.574
C2	C1	H5	121.329	C2	C1	H6	121.321
C2	C3	C4	124.355	C2	C3	H8	118.426
C3	C2	H7	117.675	C3	C4	H9	111.630
C3	C4	H10	111.290	C3	C4	H11	111.290
C4	C3	H8	117.219	H5	C1	H6	117.350
H9	C4	H10	107.781	H9	C4	H11	107.781
H10	C4	H11	106.848

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

using model chemistry: ROHF/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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Number	Element	Mulliken
1	C	-0.444
2	C	-0.222
3	C	-0.196
4	C	-0.634
5	H	0.219
6	H	0.222
7	H	0.205
8	H	0.205
9	H	0.214
10	H	0.215
11	H	0.215

<r²>	104.136
(<r²>)^1/2	10.205

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

using model chemistry: ROHF/6-311G*

States and conformations

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