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	hartrees
Energy at 0K	-156.503772
Energy at 298.15K	-156.510146
HF Energy	-156.269580
Nuclear repulsion energy	109.592363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3263	3130	9.07
2	A'	3169	3041	10.01
3	A'	3161	3033	24.78
4	A'	3147	3019	5.49
5	A'	3117	2991	12.64
6	A'	3027	2904	30.89
7	A'	1534	1472	2.81
8	A'	1526	1464	5.53
9	A'	1489	1429	16.07
10	A'	1423	1365	1.27
11	A'	1354	1299	1.23
12	A'	1299	1246	2.27
13	A'	1196	1147	0.63
14	A'	1151	1104	0.89
15	A'	999	959	3.83
16	A'	891	855	6.34
17	A'	509	489	0.66
18	A'	288	277	0.24
19	A"	3066	2942	16.78
20	A"	1491	1430	6.07
21	A"	1044	1002	2.38
22	A"	1009	968	25.52
23	A"	812	779	51.05
24	A"	752	721	0.07
25	A"	553	531	6.19
26	A"	222	213	1.82
27	A"	152	146	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	1.354	-1.410	0.000
C2	0.148	-0.742	0.000
C3	0.000	0.629	0.000
C4	-1.311	1.334	0.000
H5	2.288	-0.869	0.000
H6	1.399	-2.487	0.000
H7	-0.758	-1.339	0.000
H8	0.895	1.239	0.000
H9	-2.140	0.629	0.000
H10	-1.415	1.980	0.875
H11	-1.415	1.980	-0.875

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3786	2.4476	3.8252	1.0799	1.0776	2.1127	2.6887	4.0458	4.4635	4.4635
C2	1.3786		1.3790	2.5376	2.1442	2.1466	1.0844	2.1175	2.6677	3.2583	3.2583
C3	2.4476	1.3790		1.4886	2.7350	3.4152	2.1084	1.0833	2.1403	2.1429	2.1429
C4	3.8252	2.5376	1.4886		4.2201	4.6841	2.7295	2.2081	1.0883	1.0922	1.0922
H5	1.0799	2.1442	2.7350	4.2201		1.8463	3.0820	2.5270	4.6753	4.7534	4.7534
H6	1.0776	2.1466	3.4152	4.6841	1.8463		2.4428	3.7598	4.7153	5.3508	5.3508
H7	2.1127	1.0844	2.1084	2.7295	3.0820	2.4428		3.0622	2.4052	3.4942	3.4942
H8	2.6887	2.1175	1.0833	2.2081	2.5270	3.7598	3.0622		3.0960	2.5787	2.5787
H9	4.0458	2.6677	2.1403	1.0883	4.6753	4.7153	2.4052	3.0960		1.7651	1.7651
H10	4.4635	3.2583	2.1429	1.0922	4.7534	5.3508	3.4942	2.5787	1.7651		1.7496
H11	4.4635	3.2583	2.1429	1.0922	4.7534	5.3508	3.4942	2.5787	1.7651	1.7496

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.140	C1	C2	H7	117.641
C2	C1	H5	120.942	C2	C1	H6	121.362
C2	C3	C4	124.432	C2	C3	H8	118.128
C3	C2	H7	117.219	C3	C4	H9	111.365
C3	C4	H10	111.331	C3	C4	H11	111.331
C4	C3	H8	117.440	H5	C1	H6	117.695
H9	C4	H10	108.084	H9	C4	H11	108.084
H10	C4	H11	106.437

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

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

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