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	hartrees
Energy at 0K	-196.967229
Energy at 298.15K	-196.977537
HF Energy	-196.967229
Nuclear repulsion energy	179.718313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3035	3010	48.96
2	A	3024	2999	51.59
3	A	3011	2987	36.50
4	A	3009	2985	26.78
5	A	2967	2943	21.65
6	A	2962	2938	40.44
7	A	2950	2926	52.88
8	A	2946	2922	15.42
9	A	2911	2887	54.58
10	A	2859	2836	78.52
11	A	2850	2827	42.75
12	A	1499	1487	1.45
13	A	1491	1479	1.86
14	A	1488	1476	3.99
15	A	1477	1465	2.02
16	A	1471	1459	2.27
17	A	1466	1454	5.85
18	A	1461	1449	0.39
19	A	1409	1398	0.14
20	A	1391	1379	0.22
21	A	1388	1377	0.19
22	A	1328	1317	2.11
23	A	1308	1298	3.15
24	A	1262	1252	10.69
25	A	1225	1215	1.44
26	A	1049	1041	5.85
27	A	1033	1024	1.45
28	A	1004	995	1.34
29	A	986	978	1.36
30	A	964	956	0.50
31	A	935	927	1.10
32	A	903	896	0.02
33	A	776	770	2.39
34	A	712	706	0.61
35	A	407	404	0.92
36	A	383	380	0.16
37	A	341	338	1.05
38	A	225	223	0.03
39	A	174	173	0.97
40	A	105	104	0.00
41	A	59	58	0.21
42	A	17	17	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.600	1.497	0.062
H2	0.279	2.021	-0.349
H3	-1.498	1.907	-0.431
H4	-0.667	1.789	1.135
C5	2.083	-0.038	-0.158
H6	2.229	0.907	0.391
H7	2.948	-0.685	0.065
H8	2.105	0.193	-1.236
C9	0.762	-0.741	0.237
H10	0.730	-1.743	-0.232
H11	0.787	-0.941	1.334
C12	-0.515	-0.001	-0.112
C13	-1.803	-0.790	-0.099
H14	-1.671	-1.801	-0.522
H15	-2.196	-0.930	0.933
H16	-2.602	-0.283	-0.669

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15	H16
C1		1.1033	1.1036	1.1139	3.0994	2.9090	4.1657	3.2714	2.6253	3.5145	3.0795	1.5103	2.5894	3.5169	3.0331	2.7761
H2	1.1033		1.7832	1.7746	2.7444	2.3646	3.8233	2.7314	2.8640	3.7926	3.4441	2.1855	3.5077	4.2950	4.0603	3.7026
H3	1.1036	1.7832		1.7770	4.0850	3.9460	5.1709	4.0704	3.5446	4.2809	4.0555	2.1700	2.7348	3.7139	3.2252	2.4635
H4	1.1139	1.7746	1.7770		3.5457	3.1171	4.5093	3.9810	3.0409	4.0365	3.0992	2.1867	3.0771	4.0804	3.1270	3.3603
C5	3.0994	2.7444	4.0850	3.5457		1.1025	1.1028	1.1030	1.5477	2.1780	2.1728	2.5993	3.9593	4.1637	4.5059	4.7190
H6	2.9090	2.3646	3.9460	3.1171	1.1025		1.7767	1.7811	2.2114	3.1075	2.5264	2.9340	4.4024	4.8352	4.8223	5.0866
H7	4.1657	3.8233	5.1709	4.5093	1.1028	1.7767		1.7819	2.1941	2.4759	2.5197	3.5350	4.7559	4.7885	5.2235	5.6127
H8	3.2714	2.7314	4.0704	3.9810	1.1030	1.7811	1.7819		2.2011	2.5784	3.1029	2.8578	4.1875	4.3296	4.9468	4.7642
C9	2.6253	2.8640	3.5446	3.0409	1.5477	2.2114	2.1941	2.2011		1.1068	1.1155	1.5164	2.5876	2.7603	3.0451	3.5131
H10	3.5145	3.7926	4.2809	4.0365	2.1780	3.1075	2.4759	2.5784	1.1068		1.7598	2.1445	2.7096	2.4188	3.2528	3.6634
H11	3.0795	3.4441	4.0555	3.0992	2.1728	2.5264	2.5197	3.1029	1.1155	1.7598		2.1605	2.9637	3.1976	3.0098	3.9905
C12	1.5103	2.1855	2.1700	2.1867	2.5993	2.9340	3.5350	2.8578	1.5164	2.1445	2.1605		1.5108	2.1786	2.1870	2.1777
C13	2.5894	3.5077	2.7348	3.0771	3.9593	4.4024	4.7559	4.1875	2.5876	2.7096	2.9637	1.5108		1.1044	1.1137	1.1044
H14	3.5169	4.2950	3.7139	4.0804	4.1637	4.8352	4.7885	4.3296	2.7603	2.4188	3.1976	2.1786	1.1044		1.7762	1.7874
H15	3.0331	4.0603	3.2252	3.1270	4.5059	4.8223	5.2235	4.9468	3.0451	3.2528	3.0098	2.1870	1.1137	1.7762		1.7755
H16	2.7761	3.7026	2.4635	3.3603	4.7190	5.0866	5.6127	4.7642	3.5131	3.6634	3.9905	2.1777	1.1044	1.7874	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	120.311	C1	C12	C13	117.985
H2	C1	H3	107.807	H2	C1	H4	106.340
H2	C1	C12	112.553	H3	C1	H4	106.522
H3	C1	C12	111.282	H4	C1	C12	111.991
C5	C9	H10	109.137	C5	C9	H11	108.248
C5	C9	C12	116.054	H6	C5	H7	107.352
H6	C5	H8	107.715	H6	C5	C9	112.022
H7	C5	H8	107.770	H7	C5	C9	110.627
H8	C5	C9	111.163	C9	C12	C13	117.469
H10	C9	H11	104.728	H10	C9	C12	108.670
H11	C9	C12	109.407	C12	C13	H14	111.891
C12	C13	H15	111.992	C12	C13	H16	111.818
H14	C13	H15	106.405	H14	C13	H16	108.045
H15	C13	H16	106.356

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

using model chemistry: BLYP/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
1	C	-0.465
2	H	0.134
3	H	0.132
4	H	0.131
5	C	-0.396
6	H	0.131
7	H	0.123
8	H	0.130
9	C	-0.273
10	H	0.115
11	H	0.117
12	C	0.190
13	C	-0.465
14	H	0.133
15	H	0.132
16	H	0.131

	x	y	z	Total
	-0.067	0.004	0.083	0.106
CHELPG
AIM
ESP

	x	y	z
x	9.574	-0.012	0.211
y	-0.012	8.395	0.023
z	0.211	0.023	7.011

<r²>	157.922
(<r²>)^1/2	12.567

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

using model chemistry: BLYP/6-31G*

States and conformations

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