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	hartrees
Energy at 0K	-196.041614
Energy at 298.15K	-196.052294
Nuclear repulsion energy	180.662998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3125	3015	37.62
2	A	3114	3005	36.30
3	A	3100	2992	35.02
4	A	3095	2986	20.47
5	A	3070	2962	10.43
6	A	3056	2949	31.46
7	A	3051	2944	21.62
8	A	3048	2941	19.52
9	A	2978	2873	40.67
10	A	2956	2852	42.01
11	A	2948	2845	27.17
12	A	1571	1516	5.65
13	A	1568	1513	6.28
14	A	1560	1505	5.66
15	A	1552	1498	7.66
16	A	1547	1493	6.37
17	A	1538	1484	3.65
18	A	1537	1483	1.01
19	A	1469	1418	1.88
20	A	1454	1403	6.61
21	A	1447	1396	5.05
22	A	1388	1339	2.14
23	A	1344	1297	2.42
24	A	1296	1251	9.22
25	A	1259	1215	4.04
26	A	1118	1078	4.27
27	A	1078	1040	6.77
28	A	1049	1012	2.42
29	A	1016	981	1.17
30	A	1008	973	1.60
31	A	979	944	0.62
32	A	927	894	0.10
33	A	804	776	3.81
34	A	720	695	1.20
35	A	438	422	1.47
36	A	376	363	0.03
37	A	338	326	1.38
38	A	236	228	0.34
39	A	193	186	2.04
40	A	129	125	0.02
41	A	108	105	0.10
42	A	36	35	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	-0.828	1.456	0.030
H2	0.060	2.082	-0.114
H3	-1.565	1.722	-0.737
H4	-1.265	1.731	1.008
C5	2.044	-0.042	-0.348
H6	2.076	1.047	-0.457
H7	2.988	-0.369	0.101
H8	1.957	-0.484	-1.346
C9	0.838	-0.470	0.536
H10	0.840	-1.562	0.632
H11	0.988	-0.058	1.549
C12	-0.490	-0.011	-0.021
C13	-1.617	-0.993	-0.189
H14	-1.245	-1.984	-0.475
H15	-2.193	-1.117	0.747
H16	-2.327	-0.654	-0.955

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15	H16
C1		1.0962	1.0975	1.1059	3.2606	2.9726	4.2305	3.6621	2.5957	3.5004	2.8095	1.5057	2.5821	3.5017	2.9992	2.7699
H2	1.0962		1.7775	1.7719	2.9155	2.2916	3.8247	3.4203	2.7458	3.8009	2.8645	2.1657	3.5035	4.2858	4.0064	3.7275
H3	1.0975	1.7775		1.7714	4.0358	3.7138	5.0804	4.2003	3.4930	4.2953	3.8619	2.1617	2.7704	3.7294	3.2646	2.5052
H4	1.1059	1.7719	1.7714		3.9913	3.7117	4.8292	4.5637	3.0803	3.9267	2.9270	2.1664	2.9961	4.0001	3.0063	3.2670
C5	3.2606	2.9155	4.0358	3.9913		1.0951	1.0960	1.0946	1.5551	2.1729	2.1710	2.5546	3.7861	3.8221	4.5063	4.4552
H6	2.9726	2.2916	3.7138	3.7117	1.0951		1.7752	1.7747	2.1955	3.0862	2.5354	2.8093	4.2280	4.4971	4.9355	4.7468
H7	4.2305	3.8247	5.0804	4.8292	1.0960	1.7752		1.7807	2.1958	2.5136	2.4882	3.4983	4.6566	4.5676	5.2745	5.4268
H8	3.6621	3.4203	4.2003	4.5637	1.0946	1.7747	1.7807		2.1890	2.5139	3.0818	2.8220	3.7909	3.6419	4.6906	4.3051
C9	2.5957	2.7458	3.4930	3.0803	1.5551	2.1955	2.1958	2.1890		1.0969	1.1038	1.5112	2.6132	2.7670	3.1066	3.5038
H10	3.5004	3.8009	4.2953	3.9267	2.1729	3.0862	2.5136	2.5139	1.0969		1.7684	2.1454	2.6530	2.3984	3.0680	3.6573
H11	2.8095	2.8645	3.8619	2.9270	2.1710	2.5354	2.4882	3.0818	1.1038	1.7684		2.1565	3.2687	3.5771	3.4474	4.1974
C12	1.5057	2.1657	2.1617	2.1664	2.5546	2.8093	3.4983	2.8220	1.5112	2.1454	2.1565		1.5050	2.1615	2.1715	2.1596
C13	2.5821	3.5035	2.7704	2.9961	3.7861	4.2280	4.6566	3.7909	2.6132	2.6530	3.2687	1.5050		1.0965	1.1062	1.0979
H14	3.5017	4.2858	3.7294	4.0001	3.8221	4.4971	4.5676	3.6419	2.7670	2.3984	3.5771	2.1615	1.0965		1.7730	1.7803
H15	2.9992	4.0064	3.2646	3.0063	4.5063	4.9355	5.2745	4.6906	3.1066	3.0680	3.4474	2.1715	1.1062	1.7730		1.7693
H16	2.7699	3.7275	2.5052	3.2670	4.4552	4.7468	5.4268	4.3051	3.5038	3.6573	4.1974	2.1596	1.0979	1.7803	1.7693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	118.722	C1	C12	C13	118.107
H2	C1	H3	108.244	H2	C1	H4	107.151
H2	C1	C12	111.713	H3	C1	H4	107.015
H3	C1	C12	111.313	H4	C1	C12	111.182
C5	C9	H10	108.805	C5	C9	H11	108.268
C5	C9	C12	112.837	H6	C5	H7	108.224
H6	C5	H8	108.285	H6	C5	C9	110.673
H7	C5	H8	108.759	H7	C5	C9	110.639
H8	C5	C9	110.190	C9	C12	C13	120.085
H10	C9	H11	106.938	H10	C9	C12	109.668
H11	C9	C12	110.138	C12	C13	H14	111.407
C12	C13	H15	111.618	C12	C13	H16	111.174
H14	C13	H15	107.196	H14	C13	H16	108.442
H15	C13	H16	106.786

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

using model chemistry: B3LYP/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	ESP
1	C	-0.595	-0.415
2	H	0.196	0.110
3	H	0.192	0.121
4	H	0.190	0.123
5	C	-0.542	-0.330
6	H	0.188	0.096
7	H	0.182	0.088
8	H	0.191	0.083
9	C	-0.431	0.004
10	H	0.189	0.044
11	H	0.189	0.032
12	C	0.070	0.144
13	C	-0.592	-0.552
14	H	0.192	0.147
15	H	0.190	0.146
16	H	0.191	0.160

	x	y	z	Total
	-0.100	0.005	0.205	0.228
CHELPG
AIM
ESP	-0.120	0.011	0.221	0.252

	x	y	z
x	8.553	-0.030	0.167
y	-0.030	7.614	0.041
z	0.167	0.041	6.413

<r²>	156.876
(<r²>)^1/2	12.525

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

using model chemistry: B3LYP/3-21G

States and conformations

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