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	hartrees
Energy at 0K	-196.364608
Energy at 298.15K	-196.375593
HF Energy	-195.706598
Nuclear repulsion energy	182.358648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3205	3019	25.91
2	A	3196	3011	18.95
3	A	3192	3008	37.21
4	A	3184	3000	18.67
5	A	3145	2963	20.57
6	A	3136	2954	23.05
7	A	3114	2934	20.39
8	A	3110	2930	20.43
9	A	3040	2864	37.31
10	A	3036	2861	23.87
11	A	3011	2837	32.61
12	A	1575	1484	1.57
13	A	1567	1476	6.67
14	A	1560	1470	3.07
15	A	1554	1464	18.58
16	A	1549	1460	1.83
17	A	1541	1452	2.65
18	A	1536	1448	0.49
19	A	1476	1391	4.76
20	A	1470	1385	2.50
21	A	1461	1377	6.00
22	A	1430	1347	0.18
23	A	1359	1280	1.01
24	A	1327	1250	4.92
25	A	1294	1219	5.17
26	A	1162	1095	0.90
27	A	1112	1047	0.38
28	A	1083	1021	4.74
29	A	1031	972	0.99
30	A	1021	962	1.62
31	A	977	921	0.55
32	A	973	917	0.24
33	A	796	750	1.39
34	A	767	723	1.54
35	A	466	439	0.76
36	A	391	369	0.04
37	A	317	298	2.13
38	A	294	277	0.00
39	A	221	209	0.89
40	A	154	145	0.01
41	A	142	134	0.05
42	A	68	64	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.590	1.475	0.067
H2	0.276	2.003	-0.339
H3	-1.487	1.886	-0.407
H4	-0.647	1.729	1.139
C5	2.052	-0.041	-0.165
H6	2.191	0.913	0.347
H7	2.911	-0.673	0.076
H8	2.062	0.147	-1.242
C9	0.750	-0.724	0.253
H10	0.721	-1.735	-0.172
H11	0.762	-0.869	1.348
C12	-0.504	-0.002	-0.139
C13	-1.779	-0.781	-0.100
H14	-1.649	-1.784	-0.517
H15	-2.143	-0.907	0.933
H16	-2.574	-0.277	-0.659

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15	H16
C1		1.0931	1.0939	1.1028	3.0556	2.8511	4.1081	3.2425	2.5823	3.4759	2.9942	1.4945	2.5552	3.4763	2.9725	2.7440
H2	1.0931		1.7684	1.7642	2.7137	2.3073	3.7786	2.7295	2.8305	3.7681	3.3662	2.1610	3.4684	4.2520	3.9926	3.6635
H3	1.0939	1.7684		1.7660	4.0367	3.8779	5.1110	4.0391	3.4998	4.2469	3.9654	2.1452	2.6995	3.6747	3.1659	2.4329
H4	1.1028	1.7642	1.7660		3.4816	3.0572	4.4229	3.9386	2.9590	3.9485	2.9630	2.1571	3.0191	4.0111	3.0382	3.3116
C5	3.0556	2.7137	4.0367	3.4816		1.0924	1.0934	1.0934	1.5278	2.1538	2.1537	2.5558	3.9017	4.1053	4.4220	4.6575
H6	2.8511	2.3073	3.8779	3.0572	1.0924		1.7632	1.7691	2.1826	3.0729	2.4938	2.8868	4.3388	4.7710	4.7371	5.0125
H7	4.1081	3.7786	5.1110	4.4229	1.0934	1.7632		1.7698	2.1686	2.4468	2.5049	3.4867	4.6944	4.7306	5.1319	5.5479
H8	3.2425	2.7295	4.0391	3.9386	1.0934	1.7691	1.7698		2.1709	2.5463	3.0710	2.7963	4.1127	4.2451	4.8502	4.6910
C9	2.5823	2.8305	3.4998	2.9590	1.5278	2.1826	2.1686	2.1709		1.0971	1.1052	1.4989	2.5542	2.7335	2.9781	3.4754
H10	3.4759	3.7681	4.2469	3.9485	2.1538	3.0729	2.4468	2.5463	1.0971		1.7504	2.1218	2.6765	2.3950	3.1796	3.6353
H11	2.9942	3.3662	3.9654	2.9630	2.1537	2.4938	2.5049	3.0710	1.1052	1.7504		2.1368	2.9260	3.1828	2.9353	3.9377
C12	1.4945	2.1610	2.1452	2.1571	2.5558	2.8868	3.4867	2.7963	1.4989	2.1218	2.1368		1.4944	2.1514	2.1580	2.1517
C13	2.5552	3.4684	2.6995	3.0191	3.9017	4.3388	4.6944	4.1127	2.5542	2.6765	2.9260	1.4944		1.0945	1.1025	1.0945
H14	3.4763	4.2520	3.6747	4.0111	4.1053	4.7710	4.7306	4.2451	2.7335	2.3950	3.1828	2.1514	1.0945		1.7655	1.7741
H15	2.9725	3.9926	3.1659	3.0382	4.4220	4.7371	5.1319	4.8502	2.9781	3.1796	2.9353	2.1580	1.1025	1.7655		1.7650
H16	2.7440	3.6635	2.4329	3.3116	4.6575	5.0125	5.5479	4.6910	3.4754	3.6353	3.9377	2.1517	1.0945	1.7741	1.7650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	119.233	C1	C12	C13	117.495
H2	C1	H3	107.912	H2	C1	H4	106.910
H2	C1	C12	112.330	H3	C1	H4	107.015
H3	C1	C12	111.001	H4	C1	C12	111.414
C5	C9	H10	109.174	C5	C9	H11	108.701
C5	C9	C12	115.223	H6	C5	H7	107.540
H6	C5	H8	108.067	H6	C5	C9	111.735
H7	C5	H8	108.054	H7	C5	C9	110.560
H8	C5	C9	110.741	C9	C12	C13	117.142
H10	C9	H11	105.275	H10	C9	C12	108.649
H11	C9	C12	109.355	C12	C13	H14	111.470
C12	C13	H15	111.504	C12	C13	H16	111.491
H14	C13	H15	106.946	H14	C13	H16	108.283
H15	C13	H16	106.910

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C5H11 (2-Methylbut-2-yl radical)

using model chemistry: MP2=FULL/6-31G*

States and conformations

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