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	hartrees
Energy at 0K	-197.110179
Energy at 298.15K	-197.120777
Nuclear repulsion energy	180.956181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3119	2995	47.52
2	A	3112	2988	44.89
3	A	3099	2976	43.36
4	A	3095	2972	21.76
5	A	3059	2938	18.48
6	A	3050	2929	45.73
7	A	3046	2925	18.01
8	A	3045	2924	28.69
9	A	2970	2852	57.87
10	A	2952	2834	53.59
11	A	2943	2826	39.43
12	A	1537	1476	2.73
13	A	1531	1470	4.53
14	A	1524	1463	3.68
15	A	1517	1457	2.83
16	A	1510	1450	5.50
17	A	1505	1445	2.27
18	A	1502	1442	1.86
19	A	1447	1390	0.76
20	A	1433	1376	1.01
21	A	1428	1371	1.47
22	A	1383	1328	0.89
23	A	1337	1283	2.55
24	A	1296	1245	9.42
25	A	1263	1213	2.01
26	A	1092	1049	2.51
27	A	1067	1025	3.74
28	A	1032	991	1.63
29	A	1023	983	0.96
30	A	994	954	1.13
31	A	956	918	1.07
32	A	942	905	0.12
33	A	789	758	2.41
34	A	738	709	0.96
35	A	427	410	1.04
36	A	382	367	0.10
37	A	344	330	1.05
38	A	236	226	0.05
39	A	197	189	1.23
40	A	122	117	0.00
41	A	102	98	0.09
42	A	31	30	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-0.889	1.437	0.008
H2	-0.023	2.103	-0.095
H3	-1.589	1.667	-0.807
H4	-1.399	1.729	0.946
C5	2.033	-0.037	-0.364
H6	2.061	1.038	-0.573
H7	2.990	-0.312	0.096
H8	1.954	-0.560	-1.324
C9	0.852	-0.399	0.561
H10	0.875	-1.480	0.756
H11	1.022	0.088	1.537
C12	-0.494	-0.009	0.013
C13	-1.558	-1.042	-0.189
H14	-1.135	-2.017	-0.463
H15	-2.162	-1.207	0.723
H16	-2.267	-0.748	-0.974

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15	H16
C1		1.0967	1.0983	1.1065	3.2938	3.0322	4.2555	3.7202	2.5902	3.4895	2.7945	1.4985	2.5756	3.4944	3.0209	2.7640
H2	1.0967		1.7738	1.7653	2.9799	2.3880	3.8658	3.5363	2.7309	3.7900	2.7959	2.1657	3.5007	4.2826	4.0251	3.7329
H3	1.0983	1.7738		1.7634	4.0271	3.7103	5.0688	4.2159	3.4781	4.2907	3.8473	2.1627	2.7786	3.7273	3.3059	2.5138
H4	1.1065	1.7653	1.7634		4.0759	3.8406	4.9139	4.6505	3.1216	3.9371	2.9838	2.1693	2.9985	4.0101	3.0416	3.2517
C5	3.2938	2.9799	4.0271	4.0759		1.0959	1.0966	1.0957	1.5433	2.1622	2.1572	2.5553	3.7332	3.7370	4.4893	4.4015
H6	3.0322	2.3880	3.7103	3.8406	1.0959		1.7703	1.7689	2.1939	3.0838	2.5367	2.8222	4.1916	4.4222	4.9553	4.6992
H7	4.2555	3.8658	5.0688	4.9139	1.0966	1.7703		1.7754	2.1895	2.5042	2.4717	3.4980	4.6150	4.4982	5.2670	5.3830
H8	3.7202	3.5363	4.2159	4.6505	1.0957	1.7689	1.7754		2.1891	2.5166	3.0780	2.8431	3.7218	3.5219	4.6424	4.2398
C9	2.5902	2.7309	3.4781	3.1216	1.5433	2.1939	2.1895	2.1891		1.0977	1.1044	1.5049	2.6048	2.7590	3.1250	3.4944
H10	3.4895	3.7900	4.2907	3.9371	2.1622	3.0838	2.5042	2.5166	1.0977		1.7579	2.1423	2.6466	2.4110	3.0499	3.6613
H11	2.7945	2.7959	3.8473	2.9838	2.1572	2.5367	2.4717	3.0780	1.1044	1.7579		2.1517	3.3039	3.6170	3.5328	4.2224
C12	1.4985	2.1657	2.1627	2.1693	2.5553	2.8222	3.4980	2.8431	1.5049	2.1423	2.1517		1.4973	2.1612	2.1736	2.1605
C13	2.5756	3.5007	2.7786	2.9985	3.7332	4.1916	4.6150	3.7218	2.6048	2.6466	3.3039	1.4973		1.0970	1.1070	1.0984
H14	3.4944	4.2826	3.7273	4.0101	3.7370	4.4222	4.4982	3.5219	2.7590	2.4110	3.6170	2.1612	1.0970		1.7657	1.7763
H15	3.0209	4.0251	3.3059	3.0416	4.4893	4.9553	5.2670	4.6424	3.1250	3.0499	3.5328	2.1736	1.1070	1.7657		1.7620
H16	2.7640	3.7329	2.5138	3.2517	4.4015	4.6992	5.3830	4.2398	3.4944	3.6613	4.2224	2.1605	1.0984	1.7763	1.7620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	119.180	C1	C12	C13	118.575
H2	C1	H3	107.815	H2	C1	H4	106.496
H2	C1	C12	112.204	H3	C1	H4	106.223
H3	C1	C12	111.861	H4	C1	C12	111.881
C5	C9	H10	108.732	C5	C9	H11	107.969
C5	C9	C12	113.916	H6	C5	H7	107.691
H6	C5	H8	107.627	H6	C5	C9	111.328
H7	C5	H8	108.156	H7	C5	C9	110.935
H8	C5	C9	110.952	C9	C12	C13	120.368
H10	C9	H11	105.931	H10	C9	C12	109.809
H11	C9	C12	110.158	C12	C13	H14	111.898
C12	C13	H15	112.284	C12	C13	H16	111.759
H14	C13	H15	106.481	H14	C13	H16	108.012
H15	C13	H16	106.055

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

using model chemistry: B3LYP/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	CHELPG	ESP
1	C	-0.494	-0.156	-0.352
2	H	0.149	0.040	0.090
3	H	0.147	0.044	0.094
4	H	0.144	0.051	0.097
5	C	-0.436	-0.202	-0.218
6	H	0.144	0.053	0.057
7	H	0.138	0.048	0.056
8	H	0.145	0.033	0.047
9	C	-0.300	0.130	0.046
10	H	0.133	-0.007	0.015
11	H	0.133	-0.023	0.004
12	C	0.153	0.032	0.167
13	C	-0.494	-0.234	-0.459
14	H	0.147	0.062	0.116
15	H	0.145	0.059	0.115
16	H	0.145	0.070	0.127

	x	y	z	Total
	-0.072	-0.006	0.144	0.161
CHELPG	-0.096	0.010	0.164	0.191
AIM
ESP	-0.104	0.005	0.157	0.189

	x	y	z
x	9.067	-0.023	0.166
y	-0.023	8.086	0.034
z	0.166	0.034	6.847

<r²>	156.539
(<r²>)^1/2	12.512

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

using model chemistry: B3LYP/6-31G*

States and conformations

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