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	hartrees
Energy at 0K	-195.728780
Energy at 298.15K	-195.739940
Nuclear repulsion energy	181.649714

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3246	2956	44.11
2	A	3236	2947	88.82
3	A	3229	2941	48.34
4	A	3228	2939	29.56
5	A	3202	2916	42.09
6	A	3190	2905	36.80
7	A	3180	2895	15.51
8	A	3165	2882	36.00
9	A	3102	2824	90.37
10	A	3095	2818	30.90
11	A	3079	2804	41.23
12	A	1606	1463	0.75
13	A	1596	1454	5.88
14	A	1590	1447	16.95
15	A	1589	1447	3.07
16	A	1582	1441	1.94
17	A	1575	1434	1.12
18	A	1570	1429	0.67
19	A	1523	1387	4.50
20	A	1520	1384	1.06
21	A	1508	1373	4.06
22	A	1484	1351	0.02
23	A	1399	1274	0.58
24	A	1366	1244	4.76
25	A	1325	1207	5.29
26	A	1196	1089	2.57
27	A	1138	1036	0.13
28	A	1113	1014	3.31
29	A	1062	967	0.34
30	A	1051	957	1.13
31	A	999	910	0.22
32	A	997	907	0.39
33	A	820	747	0.67
34	A	779	709	1.67
35	A	479	436	0.36
36	A	401	365	0.11
37	A	339	309	1.71
38	A	293	267	0.01
39	A	231	211	0.57
40	A	157	143	0.03
41	A	141	128	0.04
42	A	62	56	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.632	1.481	0.068
H2	0.225	2.033	-0.317
H3	-1.526	1.874	-0.416
H4	-0.713	1.711	1.139
C5	2.072	-0.034	-0.170
H6	2.207	0.941	0.298
H7	2.925	-0.652	0.109
H8	2.098	0.105	-1.253
C9	0.766	-0.703	0.267
H10	0.747	-1.723	-0.123
H11	0.771	-0.803	1.362
C12	-0.503	-0.002	-0.158
C13	-1.771	-0.811	-0.101
H14	-1.626	-1.814	-0.505
H15	-2.122	-0.926	0.934
H16	-2.576	-0.332	-0.661

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15	H16
C1		1.0892	1.0904	1.0990	3.1076	2.8991	4.1476	3.3291	2.6000	3.4923	2.9758	1.5056	2.5651	3.4886	2.9603	2.7564
H2	1.0892		1.7610	1.7613	2.7756	2.3459	3.8323	2.8459	2.8491	3.7967	3.3405	2.1676	3.4815	4.2730	3.9784	3.6818
H3	1.0904	1.7610		1.7622	4.0797	3.9143	5.1454	4.1184	3.5157	4.2647	3.9498	2.1528	2.7147	3.6904	3.1648	2.4556
H4	1.0990	1.7613	1.7622		3.5374	3.1351	4.4592	4.0246	2.9625	3.9389	2.9277	2.1595	3.0037	3.9956	2.9973	3.2999
C5	3.1076	2.7756	4.0797	3.5374		1.0899	1.0907	1.0914	1.5304	2.1470	2.1524	2.5749	3.9214	4.1171	4.4276	4.6825
H6	2.8991	2.3459	3.9143	3.1351	1.0899		1.7577	1.7650	2.1860	3.0667	2.4973	2.9061	4.3658	4.7882	4.7576	5.0418
H7	4.1476	3.8323	5.1454	4.4592	1.0907	1.7577		1.7644	2.1653	2.4382	2.4972	3.4997	4.7040	4.7368	5.1218	5.5637
H8	3.3291	2.8459	4.1184	4.0246	1.0914	1.7650	1.7644		2.1755	2.5382	3.0696	2.8238	4.1394	4.2551	4.8633	4.7307
C9	2.6000	2.8491	3.5157	2.9625	1.5304	2.1860	2.1653	2.1755		1.0919	1.1001	1.5105	2.5664	2.7480	2.9730	3.4880
H10	3.4923	3.7967	4.2647	3.9389	2.1470	3.0667	2.4382	2.5382	1.0919		1.7468	2.1265	2.6780	2.4047	3.1595	3.6414
H11	2.9758	3.3405	3.9498	2.9277	2.1524	2.4973	2.4972	3.0696	1.1001	1.7468		2.1384	2.9329	3.2015	2.9268	3.9385
C12	1.5056	2.1676	2.1528	2.1595	2.5749	2.9061	3.4997	2.8238	1.5105	2.1265	2.1384		1.5052	2.1592	2.1601	2.1581
C13	2.5651	3.4815	2.7147	3.0037	3.9214	4.3658	4.7040	4.1394	2.5664	2.6780	2.9329	1.5052		1.0908	1.0989	1.0909
H14	3.4886	4.2730	3.6904	3.9956	4.1171	4.7882	4.7368	4.2551	2.7480	2.4047	3.2015	2.1592	1.0908		1.7623	1.7669
H15	2.9603	3.9784	3.1648	2.9973	4.4276	4.7576	5.1218	4.8633	2.9730	3.1595	2.9268	2.1601	1.0989	1.7623		1.7616
H16	2.7564	3.6818	2.4556	3.2999	4.6825	5.0418	5.5637	4.7307	3.4880	3.6414	3.9385	2.1581	1.0909	1.7669	1.7616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	119.088	C1	C12	C13	116.853
H2	C1	H3	107.790	H2	C1	H4	107.203
H2	C1	C12	112.315	H3	C1	H4	107.203
H3	C1	C12	111.040	H4	C1	C12	111.053
C5	C9	H10	108.766	C5	C9	H11	108.718
C5	C9	C12	115.723	H6	C5	H7	107.422
H6	C5	H8	108.029	H6	C5	C9	111.984
H7	C5	H8	107.917	H7	C5	C9	110.275
H8	C5	C9	111.050	C9	C12	C13	116.646
H10	C9	H11	105.664	H10	C9	C12	108.524
H11	C9	C12	108.979	C12	C13	H14	111.557
C12	C13	H15	111.137	C12	C13	H16	111.466
H14	C13	H15	107.183	H14	C13	H16	108.164
H15	C13	H16	107.116

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

using model chemistry: HF/aug-cc-pVDZ

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	0.540
2	H	-0.080
3	H	-0.091
4	H	0.035
5	C	0.455
6	H	-0.077
7	H	-0.114
8	H	-0.067
9	C	0.305
10	H	-0.125
11	H	-0.037
12	C	-1.171
13	C	0.556
14	H	-0.098
15	H	0.045
16	H	-0.075

	x	y	z	Total
	-0.016	-0.028	0.251	0.253
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	156.780
(<r²>)^1/2	12.521

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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