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	hartrees
Energy at 0K	-196.064137
Energy at 298.15K	-196.074881
HF Energy	-195.645895
Nuclear repulsion energy	178.856071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3127	3012	49.54
2	A	3120	3005	25.80
3	A	3117	3002	90.07
4	A	3110	2995	16.96
5	A	3070	2957	39.12
6	A	3062	2949	36.19
7	A	3050	2937	25.02
8	A	3021	2910	33.83
9	A	2966	2857	46.69
10	A	2962	2853	48.51
11	A	2950	2841	44.77
12	A	1553	1496	1.32
13	A	1541	1485	10.87
14	A	1536	1480	4.77
15	A	1532	1476	14.44
16	A	1526	1469	11.05
17	A	1519	1463	4.97
18	A	1512	1456	0.28
19	A	1466	1412	5.69
20	A	1455	1401	12.13
21	A	1449	1396	7.98
22	A	1410	1358	1.44
23	A	1326	1277	4.53
24	A	1307	1259	4.60
25	A	1269	1222	5.68
26	A	1149	1106	0.59
27	A	1083	1043	3.44
28	A	1063	1023	3.33
29	A	1027	989	2.63
30	A	1013	976	1.43
31	A	974	938	0.10
32	A	946	911	0.60
33	A	800	771	2.34
34	A	726	699	1.05
35	A	454	437	0.81
36	A	375	362	0.01
37	A	300	289	4.20
38	A	279	269	0.03
39	A	216	208	1.66
40	A	120	116	0.02
41	A	106	102	0.14
42	A	61	58	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-0.582	1.512	0.071
H2	0.247	2.030	-0.443
H3	-1.532	1.917	-0.321
H4	-0.521	1.786	1.149
C5	2.090	-0.047	-0.174
H6	2.233	0.911	0.357
H7	2.960	-0.692	0.052
H8	2.080	0.154	-1.260
C9	0.764	-0.754	0.263
H10	0.730	-1.766	-0.187
H11	0.788	-0.904	1.369
C12	-0.516	-0.004	-0.129
C13	-1.832	-0.785	-0.104
H14	-1.688	-1.819	-0.467
H15	-2.251	-0.850	0.926
H16	-2.596	-0.297	-0.737

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15	H16
C1		1.1049	1.1051	1.1136	3.1039	2.8922	4.1717	3.2715	2.6429	3.5405	3.0665	1.5309	2.6211	3.5511	3.0157	2.8253
H2	1.1049		1.7875	1.7843	2.7904	2.4153	3.8747	2.7472	2.9187	3.8355	3.4915	2.1957	3.5164	4.3085	4.0510	3.6862
H3	1.1051	1.7875		1.7895	4.1239	3.9556	5.2083	4.1279	3.5710	4.3247	4.0257	2.1821	2.7275	3.7425	3.1192	2.4914
H4	1.1136	1.7843	1.7895		3.4533	2.9953	4.4106	3.9023	2.9806	3.9954	2.9997	2.1990	3.1459	4.1192	3.1604	3.4929
C5	3.1039	2.7904	4.1239	3.4533		1.1044	1.1054	1.1052	1.5647	2.1921	2.1932	2.6074	3.9918	4.1832	4.5494	4.7270
H6	2.8922	2.4153	3.9556	2.9953	1.1044		1.7864	1.7919	2.2216	3.1177	2.5310	2.9374	4.4281	4.8476	4.8500	5.0962
H7	4.1717	3.8747	5.2083	4.4106	1.1054	1.7864		1.7920	2.2063	2.4865	2.5485	3.5479	4.7951	4.8101	5.2854	5.6255
H8	3.2715	2.7472	4.1279	3.9023	1.1052	1.7919	1.7920		2.2081	2.5808	3.1149	2.8363	4.1859	4.3262	4.9538	4.7269
C9	2.6429	2.9187	3.5710	2.9806	1.5647	2.2216	2.2063	2.2081		1.1085	1.1165	1.5349	2.6224	2.7715	3.0885	3.5360
H10	3.5405	3.8355	4.3247	3.9954	2.1921	3.1177	2.4865	2.5808	1.1085		1.7802	2.1588	2.7445	2.4342	3.3108	3.6774
H11	3.0665	3.4915	4.0257	2.9997	2.1932	2.5310	2.5485	3.1149	1.1165	1.7802		2.1811	3.0085	3.2157	3.0716	4.0325
C12	1.5309	2.1957	2.1821	2.1990	2.6074	2.9374	3.5479	2.8363	1.5349	2.1588	2.1811		1.5302	2.1865	2.1991	2.1867
C13	2.6211	3.5164	2.7275	3.1459	3.9918	4.4281	4.7951	4.1859	2.6224	2.7445	3.0085	1.5302		1.1056	1.1136	1.1059
H14	3.5511	4.3085	3.7425	4.1192	4.1832	4.8476	4.8101	4.3262	2.7715	2.4342	3.2157	2.1865	1.1056		1.7882	1.7932
H15	3.0157	4.0510	3.1192	3.1604	4.5494	4.8500	5.2854	4.9538	3.0885	3.3108	3.0716	2.1991	1.1136	1.7882		1.7863
H16	2.8253	3.6862	2.4914	3.4929	4.7270	5.0962	5.6255	4.7269	3.5360	3.6774	4.0325	2.1867	1.1059	1.7932	1.7863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	119.098	C1	C12	C13	117.794
H2	C1	H3	107.967	H2	C1	H4	107.087
H2	C1	C12	111.807	H3	C1	H4	107.521
H3	C1	C12	110.715	H4	C1	C12	111.540
C5	C9	H10	108.982	C5	C9	H11	108.616
C5	C9	C12	114.530	H6	C5	H7	107.879
H6	C5	H8	108.377	H6	C5	C9	111.515
H7	C5	H8	108.314	H7	C5	C9	110.248
H8	C5	C9	110.406	C9	C12	C13	117.646
H10	C9	H11	106.278	H10	C9	C12	108.426
H11	C9	C12	109.690	C12	C13	H14	111.075
C12	C13	H15	111.599	C12	C13	H16	111.075
H14	C13	H15	107.372	H14	C13	H16	108.355
H15	C13	H16	107.182

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

using model chemistry: MP2/LANL2DZ

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

using model chemistry: MP2/LANL2DZ

States and conformations

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