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	hartrees
Energy at 0K	-34.787765
Energy at 298.15K	-34.798396
Nuclear repulsion energy	102.855823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3076	2997	68.02
2	A	3069	2990	28.45
3	A	3065	2987	108.17
4	A	3056	2978	26.07
5	A	3016	2939	44.88
6	A	3005	2929	51.90
7	A	3002	2925	18.57
8	A	2984	2908	43.65
9	A	2899	2825	116.03
10	A	2891	2817	51.84
11	A	2876	2803	56.74
12	A	1528	1489	4.57
13	A	1522	1484	8.56
14	A	1515	1476	4.13
15	A	1509	1470	13.26
16	A	1508	1469	9.66
17	A	1496	1458	1.89
18	A	1495	1457	1.84
19	A	1434	1398	3.28
20	A	1427	1390	7.44
21	A	1417	1381	6.37
22	A	1377	1342	0.70
23	A	1304	1271	1.44
24	A	1284	1251	8.45
25	A	1247	1215	5.03
26	A	1105	1077	1.28
27	A	1062	1035	3.05
28	A	1040	1013	4.50
29	A	1005	979	0.82
30	A	986	961	1.77
31	A	948	924	0.50
32	A	931	907	0.35
33	A	780	760	2.01
34	A	717	699	1.69
35	A	440	429	0.94
36	A	369	360	0.06
37	A	311	303	2.01
38	A	252	246	0.45
39	A	196	191	1.22
40	A	121	118	0.02
41	A	109	106	0.09
42	A	28	27	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.682	1.498	0.063
H2	0.205	2.053	-0.269
H3	-1.543	1.860	-0.515
H4	-0.861	1.787	1.120
C5	2.086	-0.053	-0.242
H6	2.228	0.989	0.074
H7	2.968	-0.621	0.084
H8	2.053	-0.072	-1.340
C9	0.789	-0.667	0.361
H10	0.750	-1.737	0.106
H11	0.871	-0.627	1.469
C12	-0.513	-0.006	-0.085
C13	-1.768	-0.862	-0.155
H14	-1.554	-1.862	-0.559
H15	-2.224	-1.012	0.845
H16	-2.540	-0.395	-0.785

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15	H16
C1		1.0980	1.0988	1.1098	3.1869	2.9543	4.2201	3.4516	2.6345	3.5381	2.9836	1.5206	2.6064	3.5259	3.0474	2.7845
H2	1.0980		1.7761	1.7706	2.8232	2.3112	3.8608	3.0127	2.8527	3.8476	3.2629	2.1887	3.5215	4.3014	4.0663	3.7139
H3	1.0988	1.7761		1.7729	4.1112	3.9152	5.1830	4.1651	3.5492	4.3114	3.9937	2.1749	2.7545	3.7220	3.2497	2.4804
H4	1.1098	1.7706	1.7729		3.7307	3.3573	4.6395	4.2419	3.0528	4.0052	2.9911	2.1878	3.0763	4.0753	3.1251	3.3479
C5	3.1869	2.8232	4.1112	3.7307		1.0980	1.0988	1.0984	1.5565	2.1778	2.1757	2.6039	3.9389	4.0769	4.5472	4.6698
H6	2.9543	2.3112	3.9152	3.3573	1.0980		1.7718	1.7760	2.2131	3.1016	2.5304	2.9209	4.4103	4.7785	4.9420	5.0386
H7	4.2201	3.8608	5.1830	4.6395	1.0988	1.7718		1.7791	2.1966	2.4829	2.5131	3.5387	4.7482	4.7330	5.2620	5.5803
H8	3.4516	3.0127	4.1651	4.2419	1.0984	1.7760	1.7791		2.2016	2.5618	3.0978	2.8577	4.0781	4.1022	4.8944	4.6378
C9	2.6345	2.8527	3.5492	3.0528	1.5565	2.2131	2.1966	2.2016		1.1008	1.1112	1.5271	2.6165	2.7865	3.0714	3.5314
H10	3.5381	3.8476	4.3114	4.0052	2.1778	3.1016	2.4829	2.5618	1.1008		1.7619	2.1515	2.6793	2.4017	3.1496	3.6634
H11	2.9836	3.2629	3.9937	2.9911	2.1757	2.5304	2.5131	3.0978	1.1112	1.7619		2.1712	3.1078	3.3934	3.1806	4.0947
C12	1.5206	2.1887	2.1749	2.1878	2.6039	2.9209	3.5387	2.8577	1.5271	2.1515	2.1712		1.5205	2.1796	2.1915	2.1793
C13	2.6064	3.5215	2.7545	3.0763	3.9389	4.4103	4.7482	4.0781	2.6165	2.6793	3.1078	1.5205		1.0993	1.1097	1.0996
H14	3.5259	4.3014	3.7220	4.0753	4.0769	4.7785	4.7330	4.1022	2.7865	2.4017	3.3934	2.1796	1.0993		1.7725	1.7813
H15	3.0474	4.0663	3.2497	3.1251	4.5472	4.9420	5.2620	4.8944	3.0714	3.1496	3.1806	2.1915	1.1097	1.7725		1.7712
H16	2.7845	3.7139	2.4804	3.3479	4.6698	5.0386	5.5803	4.6378	3.5314	3.6634	4.0947	2.1793	1.0996	1.7813	1.7712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	119.631	C1	C12	C13	117.977
H2	C1	H3	107.894	H2	C1	H4	106.634
H2	C1	C12	112.398	H3	C1	H4	106.781
H3	C1	C12	111.238	H4	C1	C12	111.596
C5	C9	H10	108.870	C5	C9	H11	108.125
C5	C9	C12	115.225	H6	C5	H7	107.519
H6	C5	H8	107.920	H6	C5	C9	111.804
H7	C5	H8	108.136	H7	C5	C9	110.452
H8	C5	C9	110.862	C9	C12	C13	118.311
H10	C9	H11	105.597	H10	C9	C12	108.832
H11	C9	C12	109.757	C12	C13	H14	111.590
C12	C13	H15	111.915	C12	C13	H16	111.551
H14	C13	H15	106.711	H14	C13	H16	108.210
H15	C13	H16	106.584

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

using model chemistry: B3LYP/CEP-121G

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	-0.579
2	H	0.160
3	H	0.148
4	H	0.139
5	C	-0.487
6	H	0.143
7	H	0.141
8	H	0.147
9	C	-0.266
10	H	0.132
11	H	0.122
12	C	0.336
13	C	-0.577
14	H	0.152
15	H	0.142
16	H	0.149

	x	y	z	Total
	-0.054	-0.012	0.253	0.259
CHELPG
AIM
ESP

	x	y	z
x	10.013	-0.001	0.091
y	-0.001	9.073	0.002
z	0.091	0.002	7.833

<r²>	135.411
(<r²>)^1/2	11.637

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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