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	hartrees
Energy at 0K	-197.054756
Energy at 298.15K	-197.065405
Nuclear repulsion energy	181.744138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3005	36.11
2	A	3133	3003	30.00
3	A	3123	2994	35.71
4	A	3115	2985	24.26
5	A	3075	2947	26.01
6	A	3065	2937	30.52
7	A	3055	2927	16.15
8	A	3054	2927	32.95
9	A	2967	2844	62.01
10	A	2960	2837	35.56
11	A	2939	2816	39.88
12	A	1516	1453	2.50
13	A	1509	1446	5.37
14	A	1501	1439	2.71
15	A	1490	1428	16.01
16	A	1488	1427	2.33
17	A	1478	1416	2.77
18	A	1473	1411	0.42
19	A	1421	1362	3.80
20	A	1416	1357	1.90
21	A	1405	1346	4.19
22	A	1381	1324	0.05
23	A	1313	1259	1.10
24	A	1283	1229	7.74
25	A	1253	1201	5.71
26	A	1106	1060	0.49
27	A	1073	1028	0.70
28	A	1046	1002	6.18
29	A	994	953	1.21
30	A	984	943	1.85
31	A	946	907	0.49
32	A	937	898	0.49
33	A	768	736	2.03
34	A	745	714	1.36
35	A	450	431	0.99
36	A	377	361	0.05
37	A	306	293	2.00
38	A	271	259	0.15
39	A	203	194	1.12
40	A	123	118	0.02
41	A	114	109	0.04
42	A	32	30	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.630	1.479	0.066
H2	0.253	2.014	-0.300
H3	-1.502	1.865	-0.473
H4	-0.758	1.775	1.123
C5	2.059	-0.037	-0.200
H6	2.207	0.955	0.238
H7	2.930	-0.644	0.067
H8	2.049	0.077	-1.289
C9	0.769	-0.695	0.297
H10	0.731	-1.730	-0.069
H11	0.826	-0.785	1.399
C12	-0.506	-0.003	-0.088
C13	-1.761	-0.814	-0.127
H14	-1.588	-1.811	-0.547
H15	-2.188	-0.969	0.881
H16	-2.542	-0.325	-0.721

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15	H16
C1		1.0952	1.0956	1.1053	3.0980	2.8901	4.1445	3.3132	2.5954	3.4885	3.0037	1.4946	2.5637	3.4813	3.0138	2.7442
H2	1.0952		1.7697	1.7620	2.7343	2.2868	3.7898	2.8204	2.8214	3.7815	3.3237	2.1651	3.4757	4.2523	4.0309	3.6688
H3	1.0956	1.7697		1.7636	4.0459	3.8847	5.1210	4.0581	3.5075	4.2514	3.9935	2.1511	2.7131	3.6779	3.2146	2.4369
H4	1.1053	1.7620	1.7636		3.6016	3.2016	4.5354	4.0722	3.0198	3.9911	3.0237	2.1660	3.0449	4.0426	3.1039	3.3158
C5	3.0980	2.7343	4.0459	3.6016		1.0944	1.0946	1.0951	1.5310	2.1557	2.1527	2.5678	3.8987	4.0705	4.4804	4.6395
H6	2.8901	2.2868	3.8847	3.2016	1.0944		1.7627	1.7687	2.1897	3.0795	2.5061	2.8959	4.3598	4.7616	4.8408	5.0115
H7	4.1445	3.7898	5.1210	4.5354	1.0946	1.7627		1.7704	2.1738	2.4564	2.4936	3.4990	4.6981	4.7068	5.1928	5.5378
H8	3.3132	2.8204	4.0581	4.0722	1.0951	1.7687	1.7704		2.1792	2.5478	3.0759	2.8246	4.0815	4.1646	4.8739	4.6436
C9	2.5954	2.8214	3.5075	3.0198	1.5310	2.1897	2.1738	2.1792		1.0984	1.1074	1.5011	2.5679	2.7410	3.0267	3.4837
H10	3.4885	3.7815	4.2514	3.9911	2.1557	3.0795	2.4564	2.5478	1.0984		1.7484	2.1252	2.6562	2.3695	3.1631	3.6216
H11	3.0037	3.3237	3.9935	3.0237	2.1527	2.5061	2.4936	3.0759	1.1074	1.7484		2.1444	3.0041	3.2665	3.0647	4.0067
C12	1.4946	2.1651	2.1511	2.1660	2.5678	2.8959	3.4990	2.8246	1.5011	2.1252	2.1444		1.4945	2.1569	2.1680	2.1563
C13	2.5637	3.4757	2.7131	3.0449	3.8987	4.3598	4.6981	4.0815	2.5679	2.6562	3.0041	1.4945		1.0963	1.1053	1.0963
H14	3.4813	4.2523	3.6779	4.0426	4.0705	4.7616	4.7068	4.1646	2.7410	2.3695	3.2665	2.1569	1.0963		1.7630	1.7749
H15	3.0138	4.0309	3.2146	3.1039	4.4804	4.8408	5.1928	4.8739	3.0267	3.1631	3.0647	2.1680	1.1053	1.7630		1.7620
H16	2.7442	3.6688	2.4369	3.3158	4.6395	5.0115	5.5378	4.6436	3.4837	3.6216	4.0067	2.1563	1.0963	1.7749	1.7620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	120.074	C1	C12	C13	118.110
H2	C1	H3	107.753	H2	C1	H4	106.392
H2	C1	C12	112.525	H3	C1	H4	106.502
H3	C1	C12	111.358	H4	C1	C12	111.962
C5	C9	H10	109.038	C5	C9	H11	108.287
C5	C9	C12	115.744	H6	C5	H7	107.268
H6	C5	H8	107.765	H6	C5	C9	111.964
H7	C5	H8	107.904	H7	C5	C9	110.680
H8	C5	C9	111.076	C9	C12	C13	118.008
H10	C9	H11	104.866	H10	C9	C12	108.690
H11	C9	C12	109.663	C12	C13	H14	111.804
C12	C13	H15	112.139	C12	C13	H16	111.750
H14	C13	H15	106.411	H14	C13	H16	108.090
H15	C13	H16	106.315

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	-0.418
2	H	0.134
3	H	0.129
4	H	0.128
5	C	-0.392
6	H	0.129
7	H	0.125
8	H	0.132
9	C	-0.257
10	H	0.122
11	H	0.122
12	C	0.077
13	C	-0.418
14	H	0.129
15	H	0.129
16	H	0.129

	x	y	z	Total
	-0.028	-0.009	0.216	0.218
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>	155.798
(<r²>)^1/2	12.482

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)