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	hartrees
Energy at 0K	-197.115392
Energy at 298.15K	-197.126284
HF Energy	-197.115392
Nuclear repulsion energy	182.128951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3128	2990	45.77
2	A	3126	2988	37.72
3	A	3117	2980	30.63
4	A	3108	2971	24.16
5	A	3079	2944	15.72
6	A	3068	2933	29.92
7	A	3061	2926	25.00
8	A	3052	2918	30.91
9	A	2982	2851	57.48
10	A	2969	2839	46.50
11	A	2963	2832	39.92
12	A	1520	1453	5.08
13	A	1506	1439	3.26
14	A	1501	1435	2.84
15	A	1498	1432	6.86
16	A	1489	1423	11.26
17	A	1484	1418	3.28
18	A	1478	1413	1.37
19	A	1422	1360	0.58
20	A	1417	1355	5.41
21	A	1403	1341	6.46
22	A	1372	1311	0.57
23	A	1338	1279	1.28
24	A	1296	1239	5.68
25	A	1261	1205	1.99
26	A	1093	1045	1.86
27	A	1066	1019	3.09
28	A	1038	992	2.63
29	A	1020	975	0.38
30	A	991	947	1.23
31	A	949	907	0.43
32	A	939	898	0.59
33	A	802	766	2.17
34	A	748	715	1.33
35	A	435	416	1.02
36	A	390	372	0.11
37	A	350	335	1.22
38	A	230	220	0.16
39	A	202	194	1.38
40	A	162	154	0.01
41	A	132	126	0.01
42	A	81	77	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.865	1.433	0.014
H2	0.004	2.085	-0.089
H3	-1.569	1.678	-0.785
H4	-1.357	1.704	0.960
C5	2.022	-0.040	-0.355
H6	2.055	1.035	-0.534
H7	2.970	-0.330	0.099
H8	1.940	-0.536	-1.322
C9	0.841	-0.415	0.549
H10	0.856	-1.493	0.724
H11	0.996	0.056	1.529
C12	-0.488	-0.009	-0.004
C13	-1.563	-1.022	-0.187
H14	-1.158	-1.994	-0.473
H15	-2.138	-1.176	0.739
H16	-2.282	-0.713	-0.950

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15	H16
C1		1.0912	1.0924	1.0999	3.2620	2.9979	4.2220	3.6778	2.5714	3.4677	2.7666	1.4902	2.5601	3.4734	2.9917	2.7457
H2	1.0912		1.7671	1.7593	2.9428	2.3473	3.8302	3.4839	2.7126	3.7667	2.7781	2.1525	3.4813	4.2585	3.9881	3.7138
H3	1.0924	1.7671		1.7574	4.0035	3.6890	5.0414	4.1827	3.4593	4.2671	3.8160	2.1500	2.7651	3.7077	3.2847	2.4999
H4	1.0999	1.7593	1.7574		4.0235	3.7845	4.8585	4.5925	3.0810	3.8956	2.9288	2.1489	2.9649	3.9710	2.9926	3.2160
C5	3.2620	2.9428	4.0035	4.0235		1.0905	1.0907	1.0901	1.5338	2.1528	2.1474	2.5349	3.7216	3.7343	4.4489	4.3969
H6	2.9979	2.3473	3.6890	3.7845	1.0905		1.7618	1.7615	2.1796	3.0679	2.5174	2.8001	4.1773	4.4165	4.9085	4.6948
H7	4.2220	3.8302	5.0414	4.8585	1.0907	1.7618		1.7677	2.1774	2.4919	2.4679	3.4746	4.5950	4.4871	5.2167	5.3696
H8	3.6778	3.4839	4.1827	4.5925	1.0901	1.7615	1.7677		2.1732	2.5051	3.0611	2.8124	3.7143	3.5273	4.6132	4.2417
C9	2.5714	2.7126	3.4593	3.0810	1.5338	2.1796	2.1774	2.1732		1.0921	1.0983	1.4959	2.5874	2.7450	3.0807	3.4772
H10	3.4677	3.7667	4.2671	3.8956	2.1528	3.0679	2.4919	2.5051	1.0921		1.7516	2.1303	2.6281	2.3957	3.0107	3.6411
H11	2.7666	2.7781	3.8160	2.9288	2.1474	2.5174	2.4679	3.0611	1.0983	1.7516		2.1345	3.2651	3.5849	3.4591	4.1812
C12	1.4902	2.1525	2.1500	2.1489	2.5349	2.8001	3.4746	2.8124	1.4959	2.1303	2.1345		1.4889	2.1470	2.1529	2.1469
C13	2.5601	3.4813	2.7651	2.9649	3.7216	4.1773	4.5950	3.7143	2.5874	2.6281	3.2651	1.4889		1.0913	1.1003	1.0924
H14	3.4734	4.2585	3.7077	3.9710	3.7343	4.4165	4.4871	3.5273	2.7450	2.3957	3.5849	2.1470	1.0913		1.7598	1.7701
H15	2.9917	3.9881	3.2847	2.9926	4.4489	4.9085	5.2167	4.6132	3.0807	3.0107	3.4591	2.1529	1.1003	1.7598		1.7567
H16	2.7457	3.7138	2.4999	3.2160	4.3969	4.6948	5.3696	4.2417	3.4772	3.6411	4.1812	2.1469	1.0924	1.7701	1.7567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	118.887	C1	C12	C13	118.485
H2	C1	H3	108.047	H2	C1	H4	106.817
H2	C1	C12	112.072	H3	C1	H4	106.574
H3	C1	C12	111.796	H4	C1	C12	111.240
C5	C9	H10	108.975	C5	C9	H11	108.208
C5	C9	C12	113.575	H6	C5	H7	107.753
H6	C5	H8	107.764	H6	C5	C9	111.189
H7	C5	H8	108.307	H7	C5	C9	110.999
H8	C5	C9	110.695	C9	C12	C13	120.188
H10	C9	H11	106.203	H10	C9	C12	109.819
H11	C9	C12	109.787	C12	C13	H14	111.702
C12	C13	H15	111.620	C12	C13	H16	111.623
H14	C13	H15	106.832	H14	C13	H16	108.308
H15	C13	H16	106.480

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.281
2	H	0.096
3	H	0.094
4	H	0.089
5	C	-0.271
6	H	0.088
7	H	0.091
8	H	0.089
9	C	-0.160
10	H	0.091
11	H	0.088
12	C	-0.020
13	C	-0.264
14	H	0.093
15	H	0.087
16	H	0.089

	x	y	z	Total
	-0.070	-0.024	0.179	0.194
CHELPG
AIM
ESP

	x	y	z
x	10.247	0.027	0.066
y	0.027	9.242	0.012
z	0.066	0.012	7.996

<r²>	154.892
(<r²>)^1/2	12.446

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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