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	hartrees
Energy at 0K	-195.724816
Energy at 298.15K	-195.735885
Nuclear repulsion energy	181.823547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3260	2943	47.11
2	A	3251	2935	77.27
3	A	3247	2930	70.30
4	A	3244	2928	14.29
5	A	3217	2904	43.95
6	A	3206	2894	35.76
7	A	3193	2882	17.21
8	A	3183	2873	34.42
9	A	3126	2821	75.22
10	A	3119	2815	30.27
11	A	3102	2800	39.27
12	A	1638	1479	0.83
13	A	1630	1471	4.62
14	A	1623	1465	4.46
15	A	1621	1463	10.90
16	A	1615	1457	1.37
17	A	1608	1451	1.23
18	A	1603	1447	0.50
19	A	1554	1402	3.53
20	A	1549	1398	0.61
21	A	1538	1389	2.57
22	A	1505	1358	0.26
23	A	1414	1276	0.70
24	A	1380	1246	5.55
25	A	1337	1207	5.44
26	A	1208	1090	1.80
27	A	1145	1033	0.63
28	A	1120	1011	2.63
29	A	1079	974	0.58
30	A	1064	960	1.14
31	A	1021	922	0.14
32	A	1000	903	0.27
33	A	831	750	0.84
34	A	778	702	1.29
35	A	477	430	0.46
36	A	402	363	0.11
37	A	331	299	1.47
38	A	293	264	0.03
39	A	226	204	0.61
40	A	145	131	0.01
41	A	131	119	0.05
42	A	51	46	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.639	1.482	0.069
H2	0.211	2.032	-0.321
H3	-1.530	1.864	-0.418
H4	-0.721	1.728	1.131
C5	2.068	-0.035	-0.186
H6	2.210	0.946	0.256
H7	2.924	-0.642	0.091
H8	2.076	0.081	-1.266
C9	0.771	-0.695	0.287
H10	0.747	-1.719	-0.076
H11	0.793	-0.771	1.379
C12	-0.502	-0.003	-0.139
C13	-1.766	-0.819	-0.112
H14	-1.609	-1.811	-0.525
H15	-2.135	-0.951	0.909
H16	-2.560	-0.342	-0.678

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15	H16
C1		1.0846	1.0855	1.0931	3.1132	2.9046	4.1481	3.3339	2.6019	3.4910	2.9728	1.5051	2.5685	3.4838	2.9764	2.7523
H2	1.0846		1.7519	1.7517	2.7818	2.3471	3.8319	2.8596	2.8490	3.7971	3.3290	2.1634	3.4754	4.2568	3.9885	3.6658
H3	1.0855	1.7519		1.7529	4.0754	3.9099	5.1366	4.1117	3.5125	4.2593	3.9454	2.1491	2.7106	3.6775	3.1696	2.4480
H4	1.0931	1.7517	1.7529		3.5525	3.1569	4.4708	4.0349	2.9674	3.9365	2.9319	2.1580	3.0208	4.0071	3.0372	3.3077
C5	3.1132	2.7818	4.0754	3.5525		1.0848	1.0856	1.0860	1.5307	2.1437	2.1488	2.5711	3.9141	4.0976	4.4385	4.6644
H6	2.9046	2.3471	3.9099	3.1569	1.0848		1.7491	1.7553	2.1825	3.0583	2.4931	2.9003	4.3653	4.7741	4.7851	5.0281
H7	4.1481	3.8319	5.1366	4.4708	1.0856	1.7491		1.7556	2.1635	2.4351	2.4942	3.4935	4.6979	4.7217	5.1340	5.5462
H8	3.3339	2.8596	4.1117	4.0349	1.0860	1.7553	1.7556		2.1723	2.5347	3.0608	2.8153	4.1115	4.2084	4.8503	4.6926
C9	2.6019	2.8490	3.5125	2.9674	1.5307	2.1825	2.1635	2.1723		1.0875	1.0946	1.5103	2.5706	2.7508	2.9819	3.4856
H10	3.4910	3.7971	4.2593	3.9365	2.1437	3.0583	2.4351	2.5347	1.0875		1.7377	2.1240	2.6693	2.3997	3.1407	3.6326
H11	2.9728	3.3290	3.9454	2.9319	2.1488	2.4931	2.4942	3.0608	1.0946	1.7377		2.1382	2.9615	3.2363	2.9703	3.9568
C12	1.5051	2.1634	2.1491	2.1580	2.5711	2.9003	3.4935	2.8153	1.5103	2.1240	2.1382		1.5046	2.1548	2.1590	2.1539
C13	2.5685	3.4754	2.7106	3.0208	3.9141	4.3653	4.6979	4.1115	2.5706	2.6693	2.9615	1.5046		1.0860	1.0931	1.0860
H14	3.4838	4.2568	3.6775	4.0071	4.0976	4.7741	4.7217	4.2084	2.7508	2.3997	3.2363	2.1548	1.0860		1.7526	1.7572
H15	2.9764	3.9885	3.1696	3.0372	4.4385	4.7851	5.1340	4.8503	2.9819	3.1407	2.9703	2.1590	1.0931	1.7526		1.7522
H16	2.7523	3.6658	2.4480	3.3077	4.6644	5.0281	5.5462	4.6926	3.4856	3.6326	3.9568	2.1539	1.0860	1.7572	1.7522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	119.279	C1	C12	C13	117.165
H2	C1	H3	107.663	H2	C1	H4	107.097
H2	C1	C12	112.293	H3	C1	H4	107.136
H3	C1	C12	111.070	H4	C1	C12	111.327
C5	C9	H10	108.742	C5	C9	H11	108.731
C5	C9	C12	115.446	H6	C5	H7	107.393
H6	C5	H8	107.912	H6	C5	C9	111.987
H7	C5	H8	107.881	H7	C5	C9	110.406
H8	C5	C9	111.088	C9	C12	C13	117.001
H10	C9	H11	105.567	H10	C9	C12	108.600
H11	C9	C12	109.301	C12	C13	H14	111.549
C12	C13	H15	111.450	C12	C13	H16	111.473
H14	C13	H15	107.085	H14	C13	H16	108.004
H15	C13	H16	107.043

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

using model chemistry: HF/6-31G**

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	CHELPG
1	C	-0.347	-0.050
2	H	0.120	0.004
3	H	0.115	0.022
4	H	0.110	0.027
5	C	-0.335	-0.251
6	H	0.111	0.072
7	H	0.112	0.051
8	H	0.114	0.049
9	C	-0.223	0.170
10	H	0.112	-0.012
11	H	0.107	-0.023
12	C	0.008	-0.021
13	C	-0.345	-0.213
14	H	0.115	0.046
15	H	0.111	0.061
16	H	0.115	0.066

	x	y	z	Total
	-0.026	-0.018	0.214	0.216
CHELPG
AIM
ESP

	x	y	z
x	8.369	-0.019	0.072
y	-0.019	7.727	-0.001
z	0.072	-0.001	6.665

<r²>	156.453
(<r²>)^1/2	12.508

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

using model chemistry: HF/6-31G**

States and conformations

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