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	hartrees
Energy at 0K	-196.991683
Energy at 298.15K	-197.002202
Nuclear repulsion energy	179.713439

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3031	3015	49.29
2	A	3021	3005	46.75
3	A	3013	2997	37.15
4	A	3007	2991	27.47
5	A	2971	2955	19.34
6	A	2963	2947	44.71
7	A	2958	2942	18.96
8	A	2957	2941	52.83
9	A	2858	2842	92.66
10	A	2841	2826	73.61
11	A	2832	2817	55.72
12	A	1470	1463	4.32
13	A	1466	1459	6.73
14	A	1456	1449	5.51
15	A	1452	1444	5.75
16	A	1445	1437	7.05
17	A	1437	1430	1.44
18	A	1436	1429	2.34
19	A	1381	1374	0.97
20	A	1369	1362	1.78
21	A	1360	1353	1.73
22	A	1324	1317	0.82
23	A	1271	1265	2.51
24	A	1242	1235	7.39
25	A	1208	1202	2.97
26	A	1055	1049	2.04
27	A	1025	1020	3.43
28	A	986	980	1.92
29	A	979	974	0.22
30	A	955	950	0.95
31	A	913	909	0.97
32	A	900	895	0.16
33	A	763	759	1.71
34	A	711	707	1.77
35	A	421	419	0.76
36	A	371	369	0.16
37	A	339	337	0.97
38	A	225	224	0.15
39	A	201	200	1.19
40	A	127	126	0.01
41	A	114	113	0.06
42	A	37	36	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-0.865	1.453	0.021
H2	0.013	2.111	-0.096
H3	-1.593	1.715	-0.767
H4	-1.341	1.732	0.990
C5	2.066	-0.036	-0.344
H6	2.112	1.056	-0.488
H7	3.010	-0.351	0.132
H8	2.009	-0.504	-1.341
C9	0.845	-0.445	0.532
H10	0.855	-1.541	0.662
H11	0.998	-0.014	1.547
C12	-0.497	-0.009	-0.015
C13	-1.603	-1.017	-0.188
H14	-1.218	-2.007	-0.488
H15	-2.178	-1.176	0.756
H16	-2.342	-0.692	-0.942

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15	H16
C1		1.1028	1.1046	1.1153	3.3074	3.0455	4.2756	3.7342	2.6043	3.5117	2.8197	1.5077	2.5865	3.5144	3.0287	2.7769
H2	1.1028		1.7846	1.7764	2.9810	2.3816	3.8856	3.5175	2.7597	3.8237	2.8613	2.1817	3.5218	4.3151	4.0403	3.7570
H3	1.1046	1.7846		1.7748	4.0785	3.7731	5.1251	4.2698	3.5061	4.3172	3.8806	2.1766	2.7927	3.7507	3.3189	2.5268
H4	1.1153	1.7764	1.7748		4.0640	3.8163	4.9002	4.6540	3.1188	3.9556	2.9720	2.1805	3.0026	4.0224	3.0352	3.2579
C5	3.3074	2.9810	4.0785	4.0640		1.1022	1.1034	1.1024	1.5575	2.1782	2.1722	2.5846	3.8017	3.8327	4.5297	4.4965
H6	3.0455	2.3816	3.7731	3.8163	1.1022		1.7809	1.7804	2.2128	3.1058	2.5550	2.8573	4.2648	4.5238	4.9925	4.8056
H7	4.2756	3.8856	5.1251	4.9002	1.1034	1.7809		1.7871	2.2042	2.5184	2.4830	3.5274	4.6726	4.5832	5.2901	5.4697
H8	3.7342	3.5175	4.2698	4.6540	1.1024	1.7804	1.7871		2.2060	2.5338	3.0989	2.8787	3.8270	3.6609	4.7305	4.3736
C9	2.6043	2.7597	3.5061	3.1188	1.5575	2.2128	2.2042	2.2060		1.1044	1.1135	1.5133	2.6153	2.7814	3.1177	3.5199
H10	3.5117	3.8237	4.3172	3.9556	2.1782	3.1058	2.5184	2.5338	1.1044		1.7706	2.1530	2.6538	2.4164	3.0562	3.6767
H11	2.8197	2.8613	3.8806	2.9720	2.1722	2.5550	2.4830	3.0989	1.1135	1.7706		2.1627	3.2841	3.6090	3.4731	4.2208
C12	1.5077	2.1817	2.1766	2.1805	2.5846	2.8573	3.5274	2.8787	1.5133	2.1530	2.1627		1.5065	2.1756	2.1860	2.1746
C13	2.5865	3.5218	2.7927	3.0026	3.8017	4.2648	4.6726	3.8270	2.6153	2.6538	3.2841	1.5065		1.1035	1.1157	1.1048
H14	3.5144	4.3151	3.7507	4.0224	3.8327	4.5238	4.5832	3.6609	2.7814	2.4164	3.6090	2.1756	1.1035		1.7770	1.7881
H15	3.0287	4.0403	3.3189	3.0352	4.5297	4.9925	5.2901	4.7305	3.1177	3.0562	3.4731	2.1860	1.1157	1.7770		1.7733
H16	2.7769	3.7570	2.5268	3.2579	4.4965	4.8056	5.4697	4.3736	3.5199	3.6767	4.2208	2.1746	1.1048	1.7881	1.7733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	119.104	C1	C12	C13	118.208
H2	C1	H3	107.888	H2	C1	H4	106.422
H2	C1	C12	112.463	H3	C1	H4	106.165
H3	C1	C12	111.940	H4	C1	C12	111.589
C5	C9	H10	108.631	C5	C9	H11	107.668
C5	C9	C12	114.631	H6	C5	H7	107.688
H6	C5	H8	107.717	H6	C5	C9	111.451
H7	C5	H8	108.232	H7	C5	C9	110.703
H8	C5	C9	110.906	C9	C12	C13	120.007
H10	C9	H11	105.945	H10	C9	C12	109.683
H11	C9	C12	109.907	C12	C13	H14	112.012
C12	C13	H15	112.087	C12	C13	H16	111.852
H14	C13	H15	106.398	H14	C13	H16	108.140
H15	C13	H16	105.993

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

using model chemistry: BLYP/6-31+G**

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	-0.728
2	H	0.142
3	H	0.146
4	H	0.151
5	C	-0.535
6	H	0.141
7	H	0.138
8	H	0.149
9	C	-0.128
10	H	0.127
11	H	0.137
12	C	0.362
13	C	-0.541
14	H	0.145
15	H	0.149
16	H	0.146

	x	y	z	Total
	-0.101	-0.019	0.197	0.223
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>	159.770
(<r²>)^1/2	12.640

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

using model chemistry: BLYP/6-31+G**

States and conformations

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