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	hartrees
Energy at 0K	-196.507305
Energy at 298.15K	-196.518313
HF Energy	-195.740851
Nuclear repulsion energy	182.432762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3009	26.84
2	A	3169	3002	16.26
3	A	3168	3000	48.87
4	A	3161	2993	17.17
5	A	3120	2955	22.46
6	A	3111	2946	26.30
7	A	3095	2931	20.49
8	A	3082	2919	23.52
9	A	3010	2851	48.30
10	A	3006	2847	28.79
11	A	2986	2828	39.55
12	A	1553	1471	1.51
13	A	1541	1460	10.00
14	A	1533	1452	9.15
15	A	1532	1451	23.49
16	A	1522	1442	2.46
17	A	1515	1435	4.48
18	A	1508	1428	0.29
19	A	1453	1376	7.57
20	A	1446	1370	5.06
21	A	1439	1363	11.25
22	A	1410	1335	0.89
23	A	1342	1271	0.81
24	A	1310	1241	3.44
25	A	1276	1209	4.41
26	A	1144	1084	1.45
27	A	1101	1043	0.17
28	A	1071	1014	5.16
29	A	1015	961	0.88
30	A	1009	955	1.67
31	A	967	916	0.81
32	A	956	905	0.19
33	A	781	740	1.14
34	A	763	722	2.17
35	A	463	438	0.65
36	A	388	367	0.05
37	A	315	298	2.33
38	A	295	280	0.09
39	A	225	214	0.85
40	A	153	145	0.01
41	A	146	138	0.06
42	A	80	76	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.566	1.477	0.065
H2	0.283	1.998	-0.382
H3	-1.481	1.902	-0.354
H4	-0.560	1.720	1.141
C5	2.050	-0.048	-0.150
H6	2.188	0.886	0.398
H7	2.904	-0.690	0.076
H8	2.071	0.179	-1.218
C9	0.741	-0.740	0.231
H10	0.713	-1.739	-0.220
H11	0.734	-0.912	1.323
C12	-0.506	-0.001	-0.154
C13	-1.792	-0.763	-0.089
H14	-1.683	-1.772	-0.494
H15	-2.139	-0.870	0.952
H16	-2.589	-0.256	-0.639

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15	H16
C1		1.0924	1.0928	1.1026	3.0355	2.8364	4.0915	3.2072	2.5784	3.4721	2.9959	1.4956	2.5575	3.4809	2.9607	2.7554
H2	1.0924		1.7669	1.7623	2.7134	2.3397	3.7827	2.6843	2.8428	3.7652	3.4025	2.1619	3.4661	4.2540	3.9839	3.6604
H3	1.0928	1.7669		1.7657	4.0388	3.8807	5.1124	4.0412	3.5013	4.2528	3.9542	2.1479	2.6958	3.6826	3.1341	2.4427
H4	1.1026	1.7623	1.7657		3.4060	2.9659	4.3524	3.8549	2.9276	3.9287	2.9384	2.1551	3.0324	4.0167	3.0397	3.3458
C5	3.0355	2.7134	4.0388	3.4060		1.0918	1.0926	1.0928	1.5284	2.1568	2.1554	2.5566	3.9081	4.1264	4.4087	4.6696
H6	2.8364	2.3397	3.8807	2.9659	1.0918		1.7612	1.7683	2.1829	3.0739	2.4905	2.8901	4.3354	4.7802	4.7026	5.0204
H7	4.0915	3.7827	5.1124	4.3524	1.0926	1.7612		1.7681	2.1694	2.4476	2.5129	3.4872	4.6998	4.7478	5.1222	5.5572
H8	3.2072	2.6843	4.0412	3.8549	1.0928	1.7683	1.7681		2.1710	2.5537	3.0717	2.7942	4.1334	4.2926	4.8514	4.7163
C9	2.5784	2.8428	3.5013	2.9276	1.5284	2.1829	2.1694	2.1710		1.0963	1.1052	1.4998	2.5532	2.7329	2.9720	3.4761
H10	3.4721	3.7652	4.2528	3.9287	2.1568	3.0739	2.4476	2.5537	1.0963		1.7500	2.1233	2.6913	2.4117	3.2032	3.6440
H11	2.9959	3.4025	3.9542	2.9384	2.1554	2.4905	2.5129	3.0717	1.1052	1.7500		2.1325	2.8972	3.1436	2.8970	3.9144
C12	1.4956	2.1619	2.1479	2.1551	2.5566	2.8901	3.4872	2.7942	1.4998	2.1233	2.1325		1.4954	2.1532	2.1549	2.1539
C13	2.5575	3.4661	2.6958	3.0324	3.9081	4.3354	4.6998	4.1334	2.5532	2.6913	2.8972	1.4954		1.0935	1.1024	1.0935
H14	3.4809	4.2540	3.6826	4.0167	4.1264	4.7802	4.7478	4.2926	2.7329	2.4117	3.1436	2.1532	1.0935		1.7645	1.7725
H15	2.9607	3.9839	3.1341	3.0397	4.4087	4.7026	5.1222	4.8514	2.9720	3.2032	2.8970	2.1549	1.1024	1.7645		1.7640
H16	2.7554	3.6604	2.4427	3.3458	4.6696	5.0204	5.5572	4.7163	3.4761	3.6440	3.9144	2.1539	1.0935	1.7725	1.7640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	118.818	C1	C12	C13	117.532
H2	C1	H3	107.920	H2	C1	H4	106.805
H2	C1	C12	112.377	H3	C1	H4	107.078
H3	C1	C12	111.211	H4	C1	C12	111.185
C5	C9	H10	109.407	C5	C9	H11	108.793
C5	C9	C12	115.184	H6	C5	H7	107.473
H6	C5	H8	108.084	H6	C5	C9	111.755
H7	C5	H8	108.010	H7	C5	C9	110.627
H8	C5	C9	110.743	C9	C12	C13	116.955
H10	C9	H11	105.287	H10	C9	C12	108.754
H11	C9	C12	108.955	C12	C13	H14	111.611
C12	C13	H15	111.194	C12	C13	H16	111.661
H14	C13	H15	106.940	H14	C13	H16	108.295
H15	C13	H16	106.896

All results from a given calculation for C₅H₁₁ (2-Methylbut-2-yl radical)

using model chemistry: MP2=FULL/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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All results from a given calculation for C5H11 (2-Methylbut-2-yl radical)

using model chemistry: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₅H₁₁ (2-Methylbut-2-yl radical)