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	hartrees
Energy at 0K	-195.782273
Energy at 298.15K	-195.793393
HF Energy	-195.782273
Nuclear repulsion energy	182.219656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3233	2930	45.44
2	A	3222	2921	87.59
3	A	3216	2915	38.66
4	A	3214	2913	35.55
5	A	3192	2893	38.57
6	A	3180	2882	34.88
7	A	3169	2872	14.81
8	A	3160	2864	35.75
9	A	3094	2804	87.62
10	A	3088	2799	28.07
11	A	3069	2782	40.00
12	A	1626	1474	0.95
13	A	1617	1466	5.93
14	A	1610	1459	16.49
15	A	1608	1457	3.51
16	A	1602	1452	1.94
17	A	1596	1447	1.00
18	A	1590	1441	0.60
19	A	1540	1396	4.40
20	A	1536	1392	0.77
21	A	1524	1381	3.34
22	A	1496	1356	0.14
23	A	1406	1275	0.72
24	A	1373	1244	4.99
25	A	1329	1205	5.23
26	A	1207	1094	2.46
27	A	1138	1031	0.50
28	A	1115	1011	2.65
29	A	1073	973	0.44
30	A	1059	960	1.13
31	A	1014	919	0.18
32	A	993	900	0.35
33	A	829	751	0.77
34	A	773	701	1.54
35	A	477	432	0.39
36	A	400	363	0.11
37	A	338	307	1.67
38	A	291	264	0.02
39	A	229	208	0.59
40	A	153	138	0.02
41	A	138	125	0.04
42	A	57	51	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.918	1.426	0.007
H2	-0.082	2.108	-0.092
H3	-1.625	1.653	-0.783
H4	-1.412	1.667	0.950
C5	2.045	-0.031	-0.349
H6	2.082	1.028	-0.571
H7	2.981	-0.300	0.126
H8	1.983	-0.563	-1.291
C9	0.854	-0.377	0.552
H10	0.880	-1.440	0.764
H11	0.990	0.123	1.511
C12	-0.485	-0.009	-0.032
C13	-1.546	-1.056	-0.176
H14	-1.128	-2.016	-0.452
H15	-2.098	-1.205	0.755
H16	-2.276	-0.781	-0.929

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15	H16
C1		1.0826	1.0844	1.0917	3.3206	3.0804	4.2651	3.7487	2.5859	3.4668	2.7571	1.4993	2.5667	3.4791	2.9790	2.7555
H2	1.0826		1.7505	1.7459	3.0278	2.4658	3.9025	3.5828	2.7324	3.7743	2.7681	2.1553	3.4867	4.2697	3.9689	3.7227
H3	1.0844	1.7505		1.7461	4.0611	3.7653	5.0848	4.2643	3.4712	4.2703	3.8006	2.1508	2.7770	3.7175	3.2795	2.5236
H4	1.0917	1.7459	1.7461		4.0646	3.8637	4.8830	4.6388	3.0773	3.8649	2.9101	2.1520	2.9490	3.9508	2.9586	3.2042
C5	3.3206	3.0278	4.0611	4.0646		1.0826	1.0836	1.0834	1.5328	2.1403	2.1446	2.5493	3.7381	3.7436	4.4448	4.4237
H6	3.0804	2.4658	3.7653	3.8637	1.0826		1.7485	1.7491	2.1774	3.0522	2.5196	2.8198	4.2022	4.4251	4.9204	4.7321
H7	4.2651	3.9025	5.0848	4.8830	1.0836	1.7485		1.7532	2.1702	2.4737	2.4621	3.4811	4.5993	4.4897	5.1966	5.3833
H8	3.7487	3.5828	4.2643	4.6388	1.0834	1.7491	1.7532		2.1694	2.4921	3.0514	2.8249	3.7334	3.5343	4.6096	4.2799
C9	2.5859	2.7324	3.4712	3.0773	1.5328	2.1774	2.1702	2.1694		1.0842	1.0900	1.5063	2.5984	2.7609	3.0725	3.4866
H10	3.4668	3.7743	4.2703	3.8649	2.1403	3.0522	2.4737	2.4921	1.0842		1.7351	2.1317	2.6301	2.4171	2.9871	3.6420
H11	2.7571	2.7681	3.8006	2.9101	2.1446	2.5196	2.4621	3.0514	1.0900	1.7351		2.1385	3.2658	3.5933	3.4449	4.1760
C12	1.4993	2.1553	2.1508	2.1520	2.5493	2.8198	3.4811	2.8249	1.5063	2.1317	2.1385		1.4978	2.1493	2.1568	2.1473
C13	2.5667	3.4867	2.7770	2.9490	3.7381	4.2022	4.5993	3.7334	2.5984	2.6301	3.2658	1.4978		1.0834	1.0921	1.0844
H14	3.4791	4.2697	3.7175	3.9508	3.7436	4.4251	4.4897	3.5343	2.7609	2.4171	3.5933	2.1493	1.0834		1.7478	1.7530
H15	2.9790	3.9689	3.2795	2.9586	4.4448	4.9204	5.1966	4.6096	3.0725	2.9871	3.4449	2.1568	1.0921	1.7478		1.7454
H16	2.7555	3.7227	2.5236	3.2042	4.4237	4.7321	5.3833	4.2799	3.4866	3.6420	4.1760	2.1473	1.0844	1.7530	1.7454

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	118.719	C1	C12	C13	117.826
H2	C1	H3	107.770	H2	C1	H4	106.830
H2	C1	C12	112.182	H3	C1	H4	106.715
H3	C1	C12	111.697	H4	C1	C12	111.345
C5	C9	H10	108.521	C5	C9	H11	108.520
C5	C9	C12	114.030	H6	C5	H7	107.631
H6	C5	H8	107.704	H6	C5	C9	111.559
H7	C5	H8	108.005	H7	C5	C9	110.918
H8	C5	C9	110.864	C9	C12	C13	119.752
H10	C9	H11	105.883	H10	C9	C12	109.682
H11	C9	C12	109.875	C12	C13	H14	111.749
C12	C13	H15	111.814	C12	C13	H16	111.515
H14	C13	H15	106.917	H14	C13	H16	107.935
H15	C13	H16	106.630

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

using model chemistry: HF/Def2TZVPP

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	-0.185
2	H	0.064
3	H	0.062
4	H	0.049
5	C	-0.185
6	H	0.047
7	H	0.063
8	H	0.054
9	C	-0.027
10	H	0.040
11	H	0.027
12	C	0.007
13	C	-0.180
14	H	0.058
15	H	0.048
16	H	0.059

	x	y	z	Total
	-0.018	-0.030	0.245	0.248
CHELPG
AIM
ESP

	x	y	z
x	9.542	0.046	0.012
y	0.046	8.740	-0.026
z	0.012	-0.026	7.640

<r²>	156.015
(<r²>)^1/2	12.491

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

using model chemistry: HF/Def2TZVPP

States and conformations

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