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	hartrees
Energy at 0K	-196.975136
Energy at 298.15K	-196.985908
HF Energy	-196.696185
Nuclear repulsion energy	182.392268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3127	3000	32.58
2	A	3120	2994	33.91
3	A	3118	2992	35.21
4	A	3109	2983	22.06
5	A	3074	2950	23.89
6	A	3063	2938	28.97
7	A	3053	2930	16.74
8	A	3052	2928	29.57
9	A	2956	2836	70.28
10	A	2951	2831	31.48
11	A	2929	2810	42.83
12	A	1523	1461	2.20
13	A	1514	1453	5.49
14	A	1503	1442	3.50
15	A	1499	1438	17.16
16	A	1492	1431	1.73
17	A	1486	1425	2.64
18	A	1478	1418	0.11
19	A	1423	1365	3.51
20	A	1419	1362	3.10
21	A	1406	1349	4.16
22	A	1387	1330	0.06
23	A	1314	1261	0.99
24	A	1290	1237	5.59
25	A	1256	1205	5.31
26	A	1119	1074	1.69
27	A	1074	1030	0.50
28	A	1050	1008	4.11
29	A	1001	960	0.41
30	A	992	952	1.32
31	A	945	907	0.72
32	A	942	904	0.38
33	A	774	742	1.06
34	A	743	713	1.88
35	A	453	435	0.60
36	A	378	363	0.09
37	A	309	296	1.72
38	A	274	263	0.11
39	A	207	199	0.76
40	A	132	127	0.00
41	A	123	118	0.06
42	A	43	42	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.878	1.430	0.010
H2	-0.015	2.088	-0.090
H3	-1.576	1.663	-0.796
H4	-1.380	1.707	0.948
C5	2.023	-0.039	-0.359
H6	2.048	1.031	-0.563
H7	2.971	-0.313	0.103
H8	1.946	-0.557	-1.314
C9	0.844	-0.401	0.556
H10	0.861	-1.476	0.746
H11	1.004	0.085	1.527
C12	-0.488	-0.009	0.002
C13	-1.554	-1.032	-0.187
H14	-1.138	-2.002	-0.459
H15	-2.143	-1.187	0.729
H16	-2.263	-0.735	-0.961

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15	H16
C1		1.0900	1.0914	1.0998	3.2719	3.0084	4.2261	3.6975	2.5722	3.4652	2.7667	1.4901	2.5601	3.4735	2.9939	2.7469
H2	1.0900		1.7651	1.7569	2.9576	2.3662	3.8364	3.5128	2.7116	3.7639	2.7692	2.1514	3.4800	4.2576	3.9905	3.7122
H3	1.0914	1.7651		1.7550	4.0051	3.6868	5.0391	4.1958	3.4567	4.2630	3.8143	2.1486	2.7633	3.7071	3.2816	2.5000
H4	1.0998	1.7569	1.7550		4.0420	3.8076	4.8714	4.6158	3.0901	3.8984	2.9421	2.1528	2.9700	3.9748	3.0008	3.2228
C5	3.2719	2.9576	4.0051	4.0420		1.0893	1.0900	1.0892	1.5356	2.1531	2.1471	2.5372	3.7158	3.7225	4.4563	4.3838
H6	3.0084	2.3662	3.6868	3.8076	1.0893		1.7609	1.7598	2.1806	3.0672	2.5211	2.7993	4.1680	4.4006	4.9152	4.6761
H7	4.2261	3.8364	5.0391	4.8714	1.0900	1.7609		1.7659	2.1766	2.4937	2.4606	3.4744	4.5909	4.4786	5.2264	5.3582
H8	3.6975	3.5128	4.1958	4.6158	1.0892	1.7598	1.7659		2.1754	2.5021	3.0607	2.8208	3.7066	3.5108	4.6138	4.2273
C9	2.5722	2.7116	3.4567	3.0901	1.5356	2.1806	2.1766	2.1754		1.0911	1.0978	1.4955	2.5882	2.7427	3.0938	3.4740
H10	3.4652	3.7639	4.2630	3.8984	2.1531	3.0672	2.4937	2.5021	1.0911		1.7508	2.1277	2.6266	2.3932	3.0186	3.6368
H11	2.7667	2.7692	3.8143	2.9421	2.1471	2.5211	2.4606	3.0607	1.0978	1.7508		2.1360	3.2754	3.5905	3.4874	4.1882
C12	1.4901	2.1514	2.1486	2.1528	2.5372	2.7993	3.4744	2.8208	1.4955	2.1277	2.1360		1.4891	2.1469	2.1575	2.1460
C13	2.5601	3.4800	2.7633	2.9700	3.7158	4.1680	4.5909	3.7066	2.5882	2.6266	3.2754	1.4891		1.0902	1.1003	1.0915
H14	3.4735	4.2576	3.7071	3.9748	3.7225	4.4006	4.4786	3.5108	2.7427	2.3932	3.5905	2.1469	1.0902		1.7573	1.7677
H15	2.9939	3.9905	3.2816	3.0008	4.4563	4.9152	5.2264	4.6138	3.0938	3.0186	3.4874	2.1575	1.1003	1.7573		1.7537
H16	2.7469	3.7122	2.5000	3.2228	4.3838	4.6761	5.3582	4.2273	3.4740	3.6368	4.1882	2.1460	1.0915	1.7677	1.7537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	118.983	C1	C12	C13	118.481
H2	C1	H3	108.032	H2	C1	H4	106.699
H2	C1	C12	112.065	H3	C1	H4	106.437
H3	C1	C12	111.739	H4	C1	C12	111.556
C5	C9	H10	108.930	C5	C9	H11	108.085
C5	C9	C12	113.660	H6	C5	H7	107.812
H6	C5	H8	107.765	H6	C5	C9	111.211
H7	C5	H8	108.261	H7	C5	C9	110.857
H8	C5	C9	110.803	C9	C12	C13	120.265
H10	C9	H11	106.228	H10	C9	C12	109.698
H11	C9	C12	109.960	C12	C13	H14	111.755
C12	C13	H15	111.979	C12	C13	H16	111.594
H14	C13	H15	106.689	H14	C13	H16	108.240
H15	C13	H16	106.282

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

using model chemistry: B2PLYP/cc-pVTZ

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	-0.301
2	H	0.103
3	H	0.100
4	H	0.085
5	C	-0.313
6	H	0.094
7	H	0.103
8	H	0.097
9	C	-0.146
10	H	0.092
11	H	0.081
12	C	0.019
13	C	-0.294
14	H	0.097
15	H	0.085
16	H	0.098

	x	y	z
x	10.278	0.055	0.037
y	0.055	9.325	-0.035
z	0.037	-0.035	7.897

<r²>	155.480
(<r²>)^1/2	12.469

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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