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	hartrees
Energy at 0K	-197.075387
Energy at 298.15K	-197.086076
Nuclear repulsion energy	182.091139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3002	33.37
2	A	3154	3001	29.10
3	A	3144	2991	34.89
4	A	3136	2984	22.96
5	A	3096	2946	25.33
6	A	3086	2936	28.49
7	A	3073	2924	15.73
8	A	3072	2923	32.96
9	A	2990	2845	56.43
10	A	2983	2839	34.25
11	A	2962	2818	38.73
12	A	1524	1451	2.27
13	A	1516	1443	5.81
14	A	1509	1436	2.60
15	A	1499	1426	18.12
16	A	1497	1424	1.44
17	A	1486	1414	3.03
18	A	1480	1408	0.35
19	A	1429	1360	4.70
20	A	1424	1355	1.47
21	A	1414	1346	5.13
22	A	1391	1323	0.13
23	A	1323	1259	1.14
24	A	1290	1228	6.86
25	A	1262	1200	5.79
26	A	1113	1059	0.50
27	A	1082	1030	0.45
28	A	1052	1001	6.31
29	A	999	951	1.24
30	A	989	941	1.90
31	A	954	907	0.48
32	A	942	896	0.44
33	A	770	733	1.93
34	A	751	715	1.38
35	A	454	432	0.94
36	A	379	361	0.05
37	A	304	289	2.11
38	A	276	262	0.11
39	A	205	195	1.12
40	A	125	119	0.02
41	A	115	109	0.04
42	A	36	34	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.612	1.478	0.066
H2	0.267	2.003	-0.319
H3	-1.490	1.873	-0.452
H4	-0.712	1.771	1.125
C5	2.054	-0.039	-0.186
H6	2.200	0.935	0.288
H7	2.921	-0.656	0.064
H8	2.051	0.114	-1.269
C9	0.762	-0.710	0.277
H10	0.724	-1.731	-0.122
H11	0.808	-0.835	1.374
C12	-0.507	-0.002	-0.095
C13	-1.769	-0.799	-0.118
H14	-1.611	-1.796	-0.540
H15	-2.182	-0.949	0.894
H16	-2.551	-0.302	-0.701

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15	H16
C1		1.0936	1.0939	1.1033	3.0773	2.8726	4.1268	3.2760	2.5918	3.4808	3.0132	1.4928	2.5605	3.4767	3.0071	2.7415
H2	1.0936		1.7673	1.7599	2.7167	2.2909	3.7761	2.7666	2.8215	3.7671	3.3492	2.1612	3.4693	4.2443	4.0231	3.6605
H3	1.0939	1.7673		1.7615	4.0357	3.8794	5.1105	4.0375	3.5034	4.2425	3.9943	2.1474	2.7067	3.6720	3.2021	2.4321
H4	1.1033	1.7599	1.7615		3.5564	3.1439	4.4962	4.0141	3.0080	3.9854	3.0281	2.1625	3.0438	4.0382	3.1005	3.3180
C5	3.0773	2.7167	4.0357	3.5564		1.0929	1.0929	1.0935	1.5279	2.1529	2.1496	2.5624	3.8980	4.0803	4.4653	4.6408
H6	2.8726	2.2909	3.8794	3.1439	1.0929		1.7605	1.7663	2.1851	3.0745	2.5000	2.8901	4.3501	4.7618	4.8085	5.0080
H7	4.1268	3.7761	5.1105	4.4962	1.0929	1.7605		1.7678	2.1700	2.4523	2.4921	3.4925	4.6949	4.7121	5.1781	5.5358
H8	3.2760	2.7666	4.0375	4.0141	1.0935	1.7663	1.7678		2.1753	2.5457	3.0712	2.8167	4.0928	4.1948	4.8713	4.6556
C9	2.5918	2.8215	3.5034	3.0080	1.5279	2.1851	2.1700	2.1753		1.0968	1.1054	1.4992	2.5625	2.7349	3.0173	3.4777
H10	3.4808	3.7671	4.2425	3.9854	2.1529	3.0745	2.4523	2.5457	1.0968		1.7460	2.1221	2.6614	2.3737	3.1766	3.6196
H11	3.0132	3.3492	3.9943	3.0281	2.1496	2.5000	2.4921	3.0712	1.1054	1.7460		2.1406	2.9780	3.2317	3.0310	3.9841
C12	1.4928	2.1612	2.1474	2.1625	2.5624	2.8901	3.4925	2.8167	1.4992	2.1221	2.1406		1.4926	2.1534	2.1638	2.1529
C13	2.5605	3.4693	2.7067	3.0438	3.8980	4.3501	4.6949	4.0928	2.5625	2.6614	2.9780	1.4926		1.0946	1.1032	1.0946
H14	3.4767	4.2443	3.6720	4.0382	4.0803	4.7618	4.7121	4.1948	2.7349	2.3737	3.2317	2.1534	1.0946		1.7608	1.7723
H15	3.0071	4.0231	3.2021	3.1005	4.4653	4.8085	5.1781	4.8713	3.0173	3.1766	3.0310	2.1638	1.1032	1.7608		1.7599
H16	2.7415	3.6605	2.4321	3.3180	4.6408	5.0080	5.5358	4.6556	3.4777	3.6196	3.9841	2.1529	1.0946	1.7723	1.7599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	120.050	C1	C12	C13	118.118
H2	C1	H3	107.783	H2	C1	H4	106.461
H2	C1	C12	112.444	H3	C1	H4	106.582
H3	C1	C12	111.299	H4	C1	C12	111.939
C5	C9	H10	109.110	C5	C9	H11	108.361
C5	C9	C12	115.654	H6	C5	H7	107.306
H6	C5	H8	107.781	H6	C5	C9	111.898
H7	C5	H8	107.909	H7	C5	C9	110.691
H8	C5	C9	111.075	C9	C12	C13	117.856
H10	C9	H11	104.895	H10	C9	C12	108.665
H11	C9	C12	109.615	C12	C13	H14	111.755
C12	C13	H15	112.069	C12	C13	H16	111.712
H14	C13	H15	106.481	H14	C13	H16	108.104
H15	C13	H16	106.402

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

using model chemistry: mPW1PW91/6-31G**

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	-0.423
2	H	0.137
3	H	0.132
4	H	0.131
5	C	-0.400
6	H	0.132
7	H	0.128
8	H	0.135
9	C	-0.263
10	H	0.126
11	H	0.125
12	C	0.068
13	C	-0.423
14	H	0.132
15	H	0.132
16	H	0.132

	x	y	z	Total
	-0.024	-0.010	0.221	0.223
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	155.203
(<r²>)^1/2	12.458

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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