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	hartrees
Energy at 0K	-34.770747
Energy at 298.15K	-34.781290
Nuclear repulsion energy	102.463522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3120	3022	91.79
2	A	3111	3013	49.02
3	A	3107	3008	120.15
4	A	3099	3001	25.49
5	A	3062	2965	60.79
6	A	3052	2955	60.28
7	A	3048	2952	18.56
8	A	3030	2935	45.32
9	A	2957	2863	108.87
10	A	2949	2856	47.39
11	A	2937	2845	50.98
12	A	1518	1470	5.15
13	A	1511	1464	9.76
14	A	1504	1457	4.88
15	A	1498	1450	11.73
16	A	1496	1449	16.09
17	A	1486	1439	3.21
18	A	1483	1436	1.95
19	A	1427	1382	4.69
20	A	1421	1376	9.68
21	A	1412	1367	9.11
22	A	1374	1331	1.69
23	A	1308	1266	3.69
24	A	1281	1240	10.57
25	A	1246	1207	5.33
26	A	1102	1067	1.13
27	A	1063	1029	3.31
28	A	1042	1009	6.93
29	A	999	968	3.92
30	A	982	951	2.38
31	A	942	912	0.18
32	A	933	904	0.30
33	A	771	746	3.97
34	A	725	702	1.49
35	A	434	420	1.44
36	A	363	351	0.02
37	A	304	294	3.96
38	A	254	246	0.94
39	A	194	188	2.38
40	A	119	115	0.03
41	A	113	109	0.10
42	A	25	25	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.673	1.503	0.066
H2	0.219	2.059	-0.272
H3	-1.543	1.878	-0.504
H4	-0.841	1.782	1.132
C5	2.091	-0.054	-0.235
H6	2.228	0.990	0.098
H7	2.979	-0.627	0.091
H8	2.065	-0.059	-1.339
C9	0.788	-0.681	0.353
H10	0.751	-1.752	0.078
H11	0.858	-0.655	1.466
C12	-0.511	-0.007	-0.105
C13	-1.782	-0.855	-0.150
H14	-1.581	-1.864	-0.554
H15	-2.224	-0.996	0.864
H16	-2.563	-0.381	-0.773

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15	H16
C1		1.1043	1.1052	1.1146	3.1873	2.9459	4.2277	3.4511	2.6432	3.5528	2.9932	1.5286	2.6151	3.5425	3.0475	2.7981
H2	1.1043		1.7862	1.7809	2.8241	2.3056	3.8684	3.0054	2.8676	3.8641	3.2856	2.1981	3.5376	4.3262	4.0734	3.7350
H3	1.1052	1.7862		1.7831	4.1245	3.9199	5.2029	4.1786	3.5653	4.3325	4.0068	2.1851	2.7658	3.7422	3.2546	2.4934
H4	1.1146	1.7809	1.7831		3.7197	3.3332	4.6338	4.2351	3.0533	4.0159	2.9886	2.1998	3.0794	4.0848	3.1145	3.3581
C5	3.1873	2.8241	4.1245	3.7197		1.1043	1.1051	1.1046	1.5610	2.1857	2.1851	2.6063	3.9565	4.1070	4.5512	4.6971
H6	2.9459	2.3056	3.9199	3.3332	1.1043		1.7826	1.7862	2.2198	3.1142	2.5400	2.9216	4.4208	4.8041	4.9339	5.0588
H7	4.2277	3.8684	5.2029	4.6338	1.1051	1.7826		1.7898	2.2070	2.4962	2.5279	3.5501	4.7726	4.7690	5.2725	5.6144
H8	3.4511	3.0054	4.1786	4.2351	1.1046	1.7862	1.7898		2.2094	2.5698	3.1114	2.8570	4.1049	4.1439	4.9116	4.6739
C9	2.6432	2.8676	3.5653	3.0533	1.5610	2.2198	2.2070	2.2094		1.1065	1.1151	1.5336	2.6249	2.7998	3.0709	3.5481
H10	3.5528	3.8641	4.3325	4.0159	2.1857	3.1142	2.4962	2.5698	1.1065		1.7720	2.1610	2.6966	2.4189	3.1677	3.6856
H11	2.9932	3.2856	4.0068	2.9886	2.1851	2.5400	2.5279	3.1114	1.1151	1.7720		2.1820	3.1016	3.3902	3.1580	4.0975
C12	1.5286	2.1981	2.1851	2.1998	2.6063	2.9216	3.5501	2.8570	1.5336	2.1610	2.1820		1.5286	2.1900	2.2021	2.1902
C13	2.6151	3.5376	2.7658	3.0794	3.9565	4.4208	4.7726	4.1049	2.6249	2.6966	3.1016	1.5286		1.1056	1.1146	1.1057
H14	3.5425	4.3262	3.7422	4.0848	4.1070	4.8041	4.7690	4.1439	2.7998	2.4189	3.3902	2.1900	1.1056		1.7826	1.7916
H15	3.0475	4.0734	3.2546	3.1145	4.5512	4.9339	5.2725	4.9116	3.0709	3.1677	3.1580	2.2021	1.1146	1.7826		1.7811
H16	2.7981	3.7350	2.4934	3.3581	4.6971	5.0588	5.6144	4.6739	3.5481	3.6856	4.0975	2.1902	1.1057	1.7916	1.7811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	119.355	C1	C12	C13	117.606
H2	C1	H3	107.893	H2	C1	H4	106.760
H2	C1	C12	112.206	H3	C1	H4	106.891
H3	C1	C12	111.111	H4	C1	C12	111.703
C5	C9	H10	108.854	C5	C9	H11	108.324
C5	C9	C12	114.749	H6	C5	H7	107.570
H6	C5	H8	107.930	H6	C5	C9	111.637
H7	C5	H8	108.184	H7	C5	C9	110.583
H8	C5	C9	110.795	C9	C12	C13	118.005
H10	C9	H11	105.807	H10	C9	C12	108.800
H11	C9	C12	109.927	C12	C13	H14	111.469
C12	C13	H15	111.888	C12	C13	H16	111.481
H14	C13	H15	106.820	H14	C13	H16	108.238
H15	C13	H16	106.683

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

using model chemistry: B3LYP/CEP-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	-0.503
2	H	0.159
3	H	0.150
4	H	0.130
5	C	-0.461
6	H	0.131
7	H	0.157
8	H	0.142
9	C	-0.202
10	H	0.127
11	H	0.113
12	C	0.073
13	C	-0.443
14	H	0.148
15	H	0.126
16	H	0.151

	x	y	z	Total
	-0.083	-0.030	0.404	0.413
CHELPG
AIM
ESP

	x	y	z
x	8.938	0.112	0.051
y	0.112	7.978	-0.015
z	0.051	-0.015	6.475

<r²>	135.519
(<r²>)^1/2	11.641

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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