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	hartrees
Energy at 0K	-33.818170
Energy at 298.15K	-33.829249
Nuclear repulsion energy	103.887442

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3260	2945	60.09
2	A	3250	2936	110.17
3	A	3244	2930	81.99
4	A	3242	2929	26.45
5	A	3217	2906	57.82
6	A	3205	2896	46.00
7	A	3196	2887	16.77
8	A	3179	2872	43.01
9	A	3122	2821	109.95
10	A	3115	2814	37.60
11	A	3102	2802	45.78
12	A	1641	1482	0.62
13	A	1632	1474	6.04
14	A	1626	1469	13.78
15	A	1624	1467	3.12
16	A	1617	1461	1.45
17	A	1611	1456	1.25
18	A	1606	1451	0.54
19	A	1552	1402	3.12
20	A	1548	1399	0.29
21	A	1538	1389	1.72
22	A	1500	1355	0.56
23	A	1407	1271	0.89
24	A	1369	1237	5.14
25	A	1326	1198	5.25
26	A	1205	1089	3.07
27	A	1138	1028	0.13
28	A	1114	1007	2.31
29	A	1070	967	0.25
30	A	1056	954	0.77
31	A	1013	915	0.14
32	A	992	897	0.38
33	A	824	744	0.45
34	A	772	698	1.44
35	A	469	424	0.34
36	A	394	355	0.18
37	A	335	302	1.58
38	A	288	260	0.01
39	A	226	204	0.50
40	A	153	138	0.03
41	A	137	124	0.05
42	A	57	52	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.637	1.487	0.063
H2	0.214	2.040	-0.324
H3	-1.532	1.879	-0.415
H4	-0.713	1.716	1.131
C5	2.077	-0.051	-0.181
H6	2.219	0.929	0.265
H7	2.927	-0.666	0.106
H8	2.099	0.067	-1.262
C9	0.763	-0.708	0.277
H10	0.738	-1.734	-0.087
H11	0.769	-0.782	1.371
C12	-0.507	-0.004	-0.168
C13	-1.785	-0.815	-0.116
H14	-1.641	-1.814	-0.522
H15	-2.139	-0.933	0.913
H16	-2.584	-0.336	-0.677

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15	H16
C1		1.0861	1.0871	1.0951	3.1289	2.9174	4.1639	3.3558	2.6123	3.5052	2.9727	1.5145	2.5785	3.4992	2.9720	2.7675
H2	1.0861		1.7551	1.7550	2.8038	2.3668	3.8554	2.8856	2.8657	3.8169	3.3382	2.1729	3.4911	4.2811	3.9876	3.6870
H3	1.0871	1.7551		1.7566	4.0989	3.9285	5.1600	4.1458	3.5268	4.2795	3.9452	2.1584	2.7230	3.6966	3.1685	2.4666
H4	1.0951	1.7550	1.7566		3.5533	3.1567	4.4690	4.0442	2.9638	3.9360	2.9147	2.1657	3.0189	4.0070	3.0165	3.3139
C5	3.1289	2.8038	4.0989	3.5533		1.0865	1.0876	1.0878	1.5389	2.1522	2.1573	2.5844	3.9369	4.1283	4.4438	4.6954
H6	2.9174	2.3668	3.9285	3.1567	1.0865		1.7524	1.7583	2.1914	3.0674	2.5009	2.9142	4.3841	4.8004	4.7834	5.0554
H7	4.1639	3.8554	5.1600	4.4690	1.0876	1.7524		1.7587	2.1711	2.4427	2.5041	3.5077	4.7190	4.7510	5.1367	5.5755
H8	3.3558	2.8856	4.1458	4.0442	1.0878	1.7583	1.7587		2.1810	2.5446	3.0700	2.8277	4.1445	4.2512	4.8677	4.7365
C9	2.6123	2.8657	3.5268	2.9638	1.5389	2.1914	2.1711	2.1810		1.0888	1.0963	1.5187	2.5800	2.7637	2.9792	3.4998
H10	3.5052	3.8169	4.2795	3.9360	2.1522	3.0674	2.4427	2.5446	1.0888		1.7417	2.1327	2.6850	2.4196	3.1498	3.6520
H11	2.9727	3.3382	3.9452	2.9147	2.1573	2.5009	2.5041	3.0700	1.0963	1.7417		2.1453	2.9555	3.2334	2.9478	3.9542
C12	1.5145	2.1729	2.1584	2.1657	2.5844	2.9142	3.5077	2.8277	1.5187	2.1327	2.1453		1.5141	2.1644	2.1665	2.1636
C13	2.5785	3.4911	2.7230	3.0189	3.9369	4.3841	4.7190	4.1445	2.5800	2.6850	2.9555	1.5141		1.0875	1.0949	1.0876
H14	3.4992	4.2811	3.6966	4.0070	4.1283	4.8004	4.7510	4.2512	2.7637	2.4196	3.2334	2.1644	1.0875		1.7563	1.7601
H15	2.9720	3.9876	3.1685	3.0165	4.4438	4.7834	5.1367	4.8677	2.9792	3.1498	2.9478	2.1665	1.0949	1.7563		1.7558
H16	2.7675	3.6870	2.4666	3.3139	4.6954	5.0554	5.5755	4.7365	3.4998	3.6520	3.9542	2.1636	1.0876	1.7601	1.7558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	118.905	C1	C12	C13	116.723
H2	C1	H3	107.725	H2	C1	H4	107.149
H2	C1	C12	112.298	H3	C1	H4	107.212
H3	C1	C12	111.055	H4	C1	C12	111.159
C5	C9	H10	108.767	C5	C9	H11	108.734
C5	C9	C12	115.389	H6	C5	H7	107.417
H6	C5	H8	107.936	H6	C5	C9	112.010
H7	C5	H8	107.887	H7	C5	C9	110.319
H8	C5	C9	111.101	C9	C12	C13	116.573
H10	C9	H11	105.705	H10	C9	C12	108.628
H11	C9	C12	109.183	C12	C13	H14	111.550
C12	C13	H15	111.265	C12	C13	H16	111.479
H14	C13	H15	107.167	H14	C13	H16	108.035
H15	C13	H16	107.121

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

using model chemistry: HF/CEP-121G*

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	-0.558
2	H	0.178
3	H	0.166
4	H	0.150
5	C	-0.532
6	H	0.157
7	H	0.168
8	H	0.159
9	C	-0.248
10	H	0.152
11	H	0.137
12	C	0.122
13	C	-0.535
14	H	0.167
15	H	0.150
16	H	0.167

	x	y	z	Total
	-0.021	-0.029	0.270	0.272
CHELPG
AIM
ESP

	x	y	z
x	8.977	0.004	0.051
y	0.004	8.297	-0.012
z	0.051	-0.012	7.309

<r²>	133.166
(<r²>)^1/2	11.540

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

using model chemistry: HF/CEP-121G*

States and conformations

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