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	hartrees
Energy at 0K	-196.967539
Energy at 298.15K	-196.977949
Nuclear repulsion energy	179.533557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3021	3025	45.82
2	A	3012	3017	45.89
3	A	3003	3008	35.83
4	A	2999	3004	22.41
5	A	2962	2967	19.22
6	A	2949	2954	43.67
7	A	2945	2950	24.51
8	A	2945	2950	33.45
9	A	2861	2865	64.39
10	A	2832	2837	69.62
11	A	2822	2826	50.42
12	A	1439	1441	2.00
13	A	1429	1432	2.99
14	A	1423	1425	3.22
15	A	1415	1417	2.48
16	A	1408	1410	4.88
17	A	1401	1404	0.42
18	A	1401	1403	2.71
19	A	1356	1358	0.79
20	A	1347	1349	0.21
21	A	1336	1338	0.56
22	A	1311	1313	1.27
23	A	1268	1270	2.80
24	A	1236	1238	9.92
25	A	1205	1207	1.91
26	A	1036	1038	1.96
27	A	1019	1021	3.47
28	A	985	986	1.85
29	A	970	972	0.67
30	A	944	946	0.93
31	A	906	908	0.31
32	A	900	902	1.09
33	A	763	764	2.15
34	A	715	716	1.09
35	A	416	416	0.67
36	A	373	374	0.14
37	A	339	340	0.95
38	A	227	227	0.05
39	A	192	192	0.88
40	A	109	110	0.00
41	A	93	93	0.06
42	A	22	22	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.910	1.439	0.002
H2	-0.042	2.126	-0.087
H3	-1.612	1.667	-0.829
H4	-1.445	1.729	0.945
C5	2.050	-0.036	-0.368
H6	2.079	1.049	-0.599
H7	3.018	-0.305	0.105
H8	1.973	-0.581	-1.331
C9	0.859	-0.385	0.569
H10	0.886	-1.474	0.790
H11	1.030	0.132	1.546
C12	-0.498	-0.009	0.015
C13	-1.555	-1.059	-0.190
H14	-1.120	-2.044	-0.461
H15	-2.167	-1.230	0.735
H16	-2.280	-0.771	-0.982

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15	H16
C1		1.1097	1.1119	1.1221	3.3277	3.0737	4.2989	3.7642	2.6035	3.5115	2.8032	1.5055	2.5872	3.5200	3.0409	2.7806
H2	1.1097		1.7963	1.7857	3.0220	2.4341	3.9131	3.5971	2.7476	3.8196	2.7919	2.1850	3.5272	4.3231	4.0566	3.7685
H3	1.1119	1.7963		1.7826	4.0655	3.7503	5.1190	4.2619	3.5035	4.3277	3.8709	2.1826	2.8006	3.7617	3.3393	2.5326
H4	1.1221	1.7857	1.7826		4.1295	3.9071	4.9761	4.7115	3.1493	3.9640	3.0065	2.1863	3.0116	4.0389	3.0532	3.2647
C5	3.3277	3.0220	4.0655	4.1295		1.1096	1.1102	1.1095	1.5552	2.1824	2.1755	2.5765	3.7514	3.7535	4.5200	4.4347
H6	3.0737	2.4341	3.7503	3.9071	1.1096		1.7911	1.7899	2.2160	3.1172	2.5582	2.8523	4.2209	4.4519	5.0009	4.7394
H7	4.2989	3.9131	5.1190	4.9761	1.1102	1.7911		1.7973	2.2104	2.5268	2.4945	3.5295	4.6442	4.5244	5.3053	5.4286
H8	3.7642	3.5971	4.2619	4.7115	1.1095	1.7899	1.7973		2.2115	2.5454	3.1109	2.8714	3.7386	3.5307	4.6729	4.2716
C9	2.6035	2.7476	3.5035	3.1493	1.5552	2.2160	2.2104	2.2115		1.1110	1.1190	1.5128	2.6181	2.7795	3.1463	3.5222
H10	3.5115	3.8196	4.3277	3.9640	2.1824	3.1172	2.5268	2.5454	1.1110		1.7806	2.1590	2.6624	2.4314	3.0633	3.6953
H11	2.8032	2.7919	3.8709	3.0065	2.1755	2.5582	2.4945	3.1109	1.1190	1.7806		2.1676	3.3336	3.6583	3.5688	4.2619
C12	1.5055	2.1850	2.1826	2.1863	2.5765	2.8523	3.5295	2.8714	1.5128	2.1590	2.1676		1.5042	2.1808	2.1908	2.1800
C13	2.5872	3.5272	2.8006	3.0116	3.7514	4.2209	4.6442	3.7386	2.6181	2.6624	3.3336	1.5042		1.1102	1.1227	1.1119
H14	3.5200	4.3231	3.7617	4.0389	3.7535	4.4519	4.5244	3.5307	2.7795	2.4314	3.6583	2.1808	1.1102		1.7857	1.7993
H15	3.0409	4.0566	3.3393	3.0532	4.5200	5.0009	5.3053	4.6729	3.1463	3.0633	3.5688	2.1908	1.1227	1.7857		1.7813
H16	2.7806	3.7685	2.5326	3.2647	4.4347	4.7394	5.4286	4.2716	3.5222	3.6953	4.2619	2.1800	1.1119	1.7993	1.7813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	119.217	C1	C12	C13	118.556
H2	C1	H3	107.907	H2	C1	H4	106.275
H2	C1	C12	112.459	H3	C1	H4	105.863
H3	C1	C12	112.129	H4	C1	C12	111.797
C5	C9	H10	108.736	C5	C9	H11	107.766
C5	C9	C12	114.229	H6	C5	H7	107.579
H6	C5	H8	107.529	H6	C5	C9	111.419
H7	C5	H8	108.129	H7	C5	C9	110.946
H8	C5	C9	111.075	C9	C12	C13	120.405
H10	C9	H11	105.970	H10	C9	C12	109.794
H11	C9	C12	110.000	C12	C13	H14	112.178
C12	C13	H15	112.204	C12	C13	H16	112.004
H14	C13	H15	106.203	H14	C13	H16	108.141
H15	C13	H16	105.710

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

using model chemistry: BLYP/cc-pVDZ

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	0.065
2	H	0.001
3	H	0.007
4	H	0.011
5	C	0.016
6	H	0.008
7	H	-0.004
8	H	0.005
9	C	0.059
10	H	-0.022
11	H	-0.011
12	C	-0.218
13	C	0.064
14	H	0.005
15	H	0.011
16	H	0.005

	x	y	z	Total
	-0.083	0.001	0.128	0.152
CHELPG
AIM
ESP

	x	y	z
x	10.455	0.001	0.146
y	0.001	9.158	0.041
z	0.146	0.041	7.645

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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