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	hartrees
Energy at 0K	-195.898461
Energy at 298.15K	-195.908968
Nuclear repulsion energy	179.372114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3045	3026	40.92
2	A	3032	3012	42.79
3	A	3015	2995	37.59
4	A	3012	2992	21.66
5	A	2988	2968	10.26
6	A	2973	2953	33.50
7	A	2969	2949	29.79
8	A	2961	2942	22.62
9	A	2894	2876	44.75
10	A	2863	2845	54.54
11	A	2854	2835	34.07
12	A	1535	1525	3.74
13	A	1532	1522	5.07
14	A	1524	1514	4.71
15	A	1516	1506	5.52
16	A	1510	1501	4.92
17	A	1501	1491	3.89
18	A	1501	1491	0.59
19	A	1432	1423	1.09
20	A	1414	1405	2.83
21	A	1409	1400	2.41
22	A	1345	1336	2.23
23	A	1306	1298	3.44
24	A	1256	1247	9.09
25	A	1221	1213	3.82
26	A	1080	1073	5.33
27	A	1045	1038	6.17
28	A	1020	1014	2.10
29	A	985	979	1.12
30	A	971	965	1.16
31	A	954	947	0.88
32	A	890	885	0.09
33	A	784	778	3.64
34	A	696	691	1.05
35	A	422	419	1.39
36	A	371	369	0.04
37	A	333	331	1.34
38	A	232	230	0.09
39	A	187	186	2.08
40	A	128	127	0.01
41	A	97	96	0.15
42	A	31	30	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	-0.875	1.456	0.014
H2	0.007	2.106	-0.120
H3	-1.600	1.686	-0.788
H4	-1.354	1.749	0.976
C5	2.051	-0.041	-0.372
H6	2.063	1.046	-0.559
H7	3.013	-0.325	0.088
H8	1.952	-0.558	-1.340
C9	0.855	-0.423	0.572
H10	0.872	-1.514	0.740
H11	1.028	0.062	1.556
C12	-0.495	-0.010	0.009
C13	-1.589	-1.037	-0.194
H14	-1.171	-2.031	-0.427
H15	-2.223	-1.152	0.716
H16	-2.269	-0.741	-1.015

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15	H16
C1		1.1039	1.1053	1.1144	3.3092	3.0216	4.2773	3.7256	2.6142	3.5215	2.8180	1.5146	2.6008	3.5272	3.0185	2.7972
H2	1.1039		1.7905	1.7836	2.9747	2.3547	3.8715	3.5166	2.7551	3.8198	2.8331	2.1786	3.5252	4.3125	4.0355	3.7526
H3	1.1053	1.7905		1.7823	4.0606	3.7263	5.1085	4.2381	3.5108	4.3234	3.8780	2.1761	2.7870	3.7596	3.2722	2.5277
H4	1.1144	1.7836	1.7823		4.0762	3.8117	4.9156	4.6493	3.1242	3.9571	2.9754	2.1840	3.0305	4.0365	3.0398	3.3166
C5	3.3092	2.9747	4.0606	4.0762		1.1024	1.1036	1.1017	1.5703	2.1901	2.1855	2.5743	3.7780	3.7880	4.5479	4.4230
H6	3.0216	2.3547	3.7263	3.8117	1.1024		1.7887	1.7871	2.2120	3.1076	2.5521	2.8251	4.2199	4.4662	4.9825	4.7080
H7	4.2773	3.8715	5.1085	4.9156	1.1036	1.7887		1.7939	2.2136	2.5340	2.4997	3.5230	4.6653	4.5482	5.3378	5.4116
H8	3.7256	3.5166	4.2381	4.6493	1.1017	1.7871	1.7939		2.2077	2.5310	3.1026	2.8470	3.7525	3.5719	4.6912	4.2372
C9	2.6142	2.7551	3.5108	3.1242	1.5703	2.2120	2.2136	2.2077		1.1042	1.1113	1.5197	2.6338	2.7734	3.1664	3.5179
H10	3.5215	3.8198	4.3234	3.9571	2.1901	3.1076	2.5340	2.5310	1.1042		1.7816	2.1600	2.6758	2.4101	3.1162	3.6804
H11	2.8180	2.8331	3.8780	2.9754	2.1855	2.5521	2.4997	3.1026	1.1113	1.7816		2.1723	3.3343	3.6267	3.5701	4.2569
C12	1.5146	2.1786	2.1761	2.1840	2.5743	2.8251	3.5230	2.8470	1.5197	2.1600	2.1723		1.5137	2.1752	2.1886	2.1742
C13	2.6008	3.5252	2.7870	3.0305	3.7780	4.2199	4.6653	3.7525	2.6338	2.6758	3.3343	1.5137		1.1038	1.1149	1.1060
H14	3.5272	4.3125	3.7596	4.0365	3.7880	4.4662	4.5482	3.5719	2.7734	2.4101	3.6267	2.1752	1.1038		1.7846	1.7929
H15	3.0185	4.0355	3.2722	3.0398	4.5479	4.9825	5.3378	4.6912	3.1664	3.1162	3.5701	2.1886	1.1149	1.7846		1.7797
H16	2.7972	3.7526	2.5277	3.3166	4.4230	4.7080	5.4116	4.2372	3.5179	3.6804	4.2569	2.1742	1.1060	1.7929	1.7797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	118.976	C1	C12	C13	118.372
H2	C1	H3	108.283	H2	C1	H4	107.038
H2	C1	C12	111.649	H3	C1	H4	106.830
H3	C1	C12	111.362	H4	C1	C12	111.442
C5	C9	H10	108.687	C5	C9	H11	107.942
C5	C9	C12	112.828	H6	C5	H7	108.352
H6	C5	H8	108.349	H6	C5	C9	110.489
H7	C5	H8	108.863	H7	C5	C9	110.539
H8	C5	C9	110.187	C9	C12	C13	120.512
H10	C9	H11	107.056	H10	C9	C12	109.799
H11	C9	C12	110.341	C12	C13	H14	111.449
C12	C13	H15	111.842	C12	C13	H16	111.233
H14	C13	H15	107.101	H14	C13	H16	108.456
H15	C13	H16	106.521

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

using model chemistry: BLYP/3-21G*

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	-0.566
2	H	0.183
3	H	0.179
4	H	0.177
5	C	-0.508
6	H	0.176
7	H	0.169
8	H	0.178
9	C	-0.403
10	H	0.174
11	H	0.175
12	C	0.090
13	C	-0.563
14	H	0.179
15	H	0.178
16	H	0.179

	x	y	z	Total
	-0.095	0.011	0.163	0.189
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>	158.725
(<r²>)^1/2	12.599

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

using model chemistry: BLYP/3-21G*

States and conformations

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