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	hartrees
Energy at 0K	-196.996005
Energy at 298.15K	-197.006719
Nuclear repulsion energy	181.247032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3008	41.75
2	A	3136	3004	34.62
3	A	3126	2994	44.51
4	A	3117	2986	25.24
5	A	3076	2946	30.80
6	A	3065	2935	34.01
7	A	3056	2927	19.47
8	A	3053	2924	34.84
9	A	2964	2839	70.42
10	A	2956	2831	40.31
11	A	2934	2810	44.72
12	A	1550	1484	4.48
13	A	1544	1478	8.40
14	A	1536	1471	4.00
15	A	1527	1462	7.66
16	A	1526	1461	18.02
17	A	1514	1450	2.28
18	A	1512	1448	1.89
19	A	1460	1398	2.84
20	A	1451	1390	9.10
21	A	1440	1379	6.18
22	A	1405	1346	0.90
23	A	1334	1278	2.33
24	A	1315	1260	8.75
25	A	1278	1224	4.55
26	A	1134	1086	0.68
27	A	1089	1043	3.98
28	A	1068	1023	5.61
29	A	1029	986	2.23
30	A	1012	969	2.24
31	A	973	931	0.48
32	A	960	919	0.29
33	A	797	763	2.86
34	A	746	714	1.37
35	A	459	439	1.30
36	A	384	368	0.02
37	A	311	298	2.28
38	A	269	258	0.45
39	A	202	193	1.48
40	A	123	118	0.04
41	A	109	104	0.04
42	A	29	28	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.645	1.482	0.067
H2	0.243	2.020	-0.286
H3	-1.509	1.856	-0.497
H4	-0.800	1.787	1.120
C5	2.061	-0.037	-0.221
H6	2.208	0.975	0.171
H7	2.940	-0.629	0.058
H8	2.029	0.027	-1.315
C9	0.778	-0.682	0.327
H10	0.739	-1.732	0.003
H11	0.856	-0.722	1.433
C12	-0.507	-0.004	-0.072
C13	-1.756	-0.830	-0.140
H14	-1.559	-1.828	-0.551
H15	-2.211	-0.983	0.857
H16	-2.524	-0.351	-0.761

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15	H16
C1		1.0962	1.0968	1.1068	3.1173	2.9003	4.1610	3.3436	2.6032	3.4998	2.9960	1.4990	2.5734	3.4895	3.0253	2.7520
H2	1.0962		1.7716	1.7654	2.7463	2.2725	3.7961	2.8672	2.8213	3.7948	3.2932	2.1682	3.4834	4.2571	4.0425	3.6736
H3	1.0968	1.7716		1.7669	4.0501	3.8780	5.1260	4.0654	3.5139	4.2625	3.9948	2.1548	2.7204	3.6847	3.2225	2.4429
H4	1.1068	1.7654	1.7669		3.6485	3.2569	4.5773	4.1265	3.0352	3.9994	3.0219	2.1710	3.0578	4.0544	3.1199	3.3287
C5	3.1173	2.7463	4.0501	3.6485		1.0956	1.0959	1.0960	1.5369	2.1609	2.1583	2.5722	3.8992	4.0525	4.5065	4.6269
H6	2.9003	2.2725	3.8780	3.2569	1.0956		1.7666	1.7721	2.1940	3.0843	2.5099	2.8960	4.3667	4.7511	4.8820	5.0016
H7	4.1610	3.7961	5.1260	4.5773	1.0959	1.7666		1.7740	2.1794	2.4629	2.4987	3.5054	4.7045	4.6962	5.2249	5.5318
H8	3.3436	2.8672	4.0654	4.1265	1.0960	1.7721	1.7740		2.1824	2.5480	3.0802	2.8238	4.0542	4.1107	4.8696	4.6012
C9	2.6032	2.8213	3.5139	3.0352	1.5369	2.1940	2.1794	2.1824		1.0996	1.1091	1.5063	2.5809	2.7475	3.0507	3.4921
H10	3.4998	3.7948	4.2625	3.9994	2.1609	3.0843	2.4629	2.5480	1.0996		1.7545	2.1310	2.6563	2.3656	3.1609	3.6238
H11	2.9960	3.2932	3.9948	3.0219	2.1583	2.5099	2.4987	3.0802	1.1091	1.7545		2.1529	3.0505	3.3152	3.1312	4.0460
C12	1.4990	2.1682	2.1548	2.1710	2.5722	2.8960	3.5054	2.8238	1.5063	2.1310	2.1529		1.4993	2.1602	2.1741	2.1596
C13	2.5734	3.4834	2.7204	3.0578	3.8992	4.3667	4.7045	4.0542	2.5809	2.6563	3.0505	1.4993		1.0973	1.1068	1.0975
H14	3.4895	4.2571	3.6847	4.0544	4.0525	4.7511	4.6962	4.1107	2.7475	2.3656	3.3152	2.1602	1.0973		1.7668	1.7769
H15	3.0253	4.0425	3.2225	3.1199	4.5065	4.8820	5.2249	4.8696	3.0507	3.1609	3.1312	2.1741	1.1068	1.7668		1.7652
H16	2.7520	3.6736	2.4429	3.3287	4.6269	5.0016	5.5318	4.6012	3.4921	3.6238	4.0460	2.1596	1.0975	1.7769	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	120.038	C1	C12	C13	118.247
H2	C1	H3	107.767	H2	C1	H4	106.517
H2	C1	C12	112.397	H3	C1	H4	106.603
H3	C1	C12	111.269	H4	C1	C12	111.962
C5	C9	H10	108.962	C5	C9	H11	108.220
C5	C9	C12	115.386	H6	C5	H7	107.429
H6	C5	H8	107.916	H6	C5	C9	111.807
H7	C5	H8	108.055	H7	C5	C9	110.624
H8	C5	C9	110.854	C9	C12	C13	118.345
H10	C9	H11	105.194	H10	C9	C12	108.718
H11	C9	C12	109.873	C12	C13	H14	111.659
C12	C13	H15	112.200	C12	C13	H16	111.598
H14	C13	H15	106.560	H14	C13	H16	108.106
H15	C13	H16	106.409

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

using model chemistry: B3PW91/6-31G

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	-0.533
2	H	0.168
3	H	0.161
4	H	0.159
5	C	-0.477
6	H	0.158
7	H	0.155
8	H	0.162
9	C	-0.348
10	H	0.156
11	H	0.154
12	C	0.134
13	C	-0.532
14	H	0.161
15	H	0.160
16	H	0.161

	x	y	z	Total
	-0.040	-0.003	0.231	0.235
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>	156.567
(<r²>)^1/2	12.513

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

using model chemistry: B3PW91/6-31G

States and conformations

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