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	hartrees
Energy at 0K	-195.973877
Energy at 298.15K	-195.984560
Nuclear repulsion energy	181.025162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	3016	32.48
2	A	3126	3005	33.55
3	A	3114	2993	30.95
4	A	3109	2988	18.11
5	A	3080	2961	10.56
6	A	3066	2947	27.60
7	A	3060	2941	17.76
8	A	3055	2937	24.14
9	A	2990	2874	36.98
10	A	2969	2854	37.39
11	A	2962	2847	27.03
12	A	1563	1503	7.94
13	A	1562	1501	7.06
14	A	1552	1492	7.74
15	A	1545	1485	9.55
16	A	1540	1480	7.67
17	A	1529	1470	3.13
18	A	1528	1469	2.98
19	A	1462	1405	2.69
20	A	1447	1391	11.25
21	A	1439	1383	8.16
22	A	1386	1332	3.15
23	A	1341	1289	1.69
24	A	1302	1252	9.75
25	A	1262	1213	3.61
26	A	1115	1072	4.73
27	A	1079	1037	8.29
28	A	1046	1005	3.33
29	A	1026	986	1.87
30	A	1009	970	1.95
31	A	974	937	0.52
32	A	939	903	0.10
33	A	801	770	4.65
34	A	730	702	1.31
35	A	437	420	1.75
36	A	375	360	0.03
37	A	337	324	1.57
38	A	236	227	0.40
39	A	193	185	2.37
40	A	129	124	0.01
41	A	112	107	0.14
42	A	36	34	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	-0.822	1.453	0.032
H2	0.069	2.078	-0.103
H3	-1.553	1.726	-0.741
H4	-1.266	1.722	1.009
C5	2.036	-0.043	-0.346
H6	2.069	1.048	-0.453
H7	2.983	-0.371	0.101
H8	1.948	-0.483	-1.346
C9	0.836	-0.471	0.534
H10	0.836	-1.565	0.628
H11	0.982	-0.061	1.549
C12	-0.487	-0.011	-0.026
C13	-1.615	-0.988	-0.188
H14	-1.248	-1.977	-0.488
H15	-2.178	-1.119	0.756
H16	-2.334	-0.641	-0.942

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15	H16
C1		1.0970	1.0983	1.1064	3.2475	2.9589	4.2192	3.6487	2.5881	3.4942	2.8008	1.5020	2.5754	3.4952	2.9961	2.7608
H2	1.0970		1.7785	1.7734	2.9030	2.2769	3.8116	3.4108	2.7372	3.7944	2.8525	2.1630	3.4994	4.2817	4.0014	3.7256
H3	1.0983	1.7785		1.7728	4.0206	3.6961	5.0670	4.1831	3.4862	4.2906	3.8547	2.1591	2.7698	3.7242	3.2745	2.5007
H4	1.1064	1.7734	1.7728		3.9816	3.7031	4.8220	4.5531	3.0740	3.9200	2.9192	2.1629	2.9824	3.9904	2.9943	3.2454
C5	3.2475	2.9030	4.0206	3.9816		1.0960	1.0969	1.0955	1.5492	2.1696	2.1687	2.5435	3.7751	3.8142	4.4871	4.4517
H6	2.9589	2.2769	3.6961	3.7031	1.0960		1.7761	1.7758	2.1914	3.0846	2.5334	2.7989	4.2174	4.4893	4.9188	4.7416
H7	4.2192	3.8116	5.0670	4.8220	1.0969	1.7761		1.7822	2.1924	2.5118	2.4887	3.4901	4.6477	4.5631	5.2553	5.4251
H8	3.6487	3.4108	4.1831	4.5531	1.0955	1.7758	1.7822		2.1839	2.5104	3.0804	2.8092	3.7803	3.6308	4.6738	4.3042
C9	2.5881	2.7372	3.4862	3.0740	1.5492	2.1914	2.1924	2.1839		1.0981	1.1047	1.5078	2.6063	2.7662	3.0904	3.5008
H10	3.4942	3.7944	4.2906	3.9200	2.1696	3.0846	2.5118	2.5104	1.0981		1.7698	2.1434	2.6472	2.3994	3.0498	3.6568
H11	2.8008	2.8525	3.8547	2.9192	2.1687	2.5334	2.4887	3.0804	1.1047	1.7698		2.1540	3.2588	3.5767	3.4256	4.1883
C12	1.5020	2.1630	2.1591	2.1629	2.5435	2.7989	3.4901	2.8092	1.5078	2.1434	2.1540		1.5015	2.1590	2.1681	2.1568
C13	2.5754	3.4994	2.7698	2.9824	3.7751	4.2174	4.6477	3.7803	2.6063	2.6472	3.2588	1.5015		1.0974	1.1067	1.0985
H14	3.4952	4.2817	3.7242	3.9904	3.8142	4.4893	4.5631	3.6308	2.7662	2.3994	3.5767	2.1590	1.0974		1.7745	1.7812
H15	2.9961	4.0014	3.2745	2.9943	4.4871	4.9188	5.2553	4.6738	3.0904	3.0498	3.4256	2.1681	1.1067	1.7745		1.7711
H16	2.7608	3.7256	2.5007	3.2454	4.4517	4.7416	5.4251	4.3042	3.5008	3.6568	4.1883	2.1568	1.0985	1.7812	1.7711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	118.607	C1	C12	C13	118.068
H2	C1	H3	108.217	H2	C1	H4	107.191
H2	C1	C12	111.711	H3	C1	H4	107.050
H3	C1	C12	111.319	H4	C1	C12	111.132
C5	C9	H10	108.890	C5	C9	H11	108.446
C5	C9	C12	112.607	H6	C5	H7	108.170
H6	C5	H8	108.248	H6	C5	C9	110.709
H7	C5	H8	108.753	H7	C5	C9	110.735
H8	C5	C9	110.150	C9	C12	C13	120.012
H10	C9	H11	106.924	H10	C9	C12	109.682
H11	C9	C12	110.118	C12	C13	H14	111.397
C12	C13	H15	111.567	C12	C13	H16	111.156
H14	C13	H15	107.236	H14	C13	H16	108.413
H15	C13	H16	106.861

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

using model chemistry: B3PW91/3-21G

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	-0.656
2	H	0.217
3	H	0.214
4	H	0.211
5	C	-0.604
6	H	0.208
7	H	0.204
8	H	0.214
9	C	-0.483
10	H	0.214
11	H	0.214
12	C	0.062
13	C	-0.655
14	H	0.214
15	H	0.212
16	H	0.213

	x	y	z	Total
	-0.111	0.004	0.225	0.251
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>	156.012
(<r²>)^1/2	12.490

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

using model chemistry: B3PW91/3-21G

States and conformations

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