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	hartrees
Energy at 0K	-157.819978
Energy at 298.15K	-157.828445
HF Energy	-157.819978
Nuclear repulsion energy	121.780091

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3035	35.40
2	A	3106	2997	35.43
3	A	3101	2993	40.31
4	A	3090	2982	24.24
5	A	3037	2930	30.81
6	A	3031	2925	34.44
7	A	3012	2906	25.35
8	A	2950	2847	47.08
9	A	2921	2819	39.21
10	A	1517	1464	2.04
11	A	1510	1457	4.15
12	A	1498	1446	3.16
13	A	1487	1435	4.03
14	A	1479	1428	0.19
15	A	1416	1367	1.25
16	A	1411	1362	0.17
17	A	1403	1354	0.54
18	A	1310	1264	12.55
19	A	1272	1227	0.08
20	A	1180	1139	0.41
21	A	1134	1094	0.28
22	A	1069	1032	0.91
23	A	1023	987	0.11
24	A	979	945	2.40
25	A	968	934	2.11
26	A	841	812	0.22
27	A	759	733	1.29
28	A	419	405	16.87
29	A	416	401	0.24
30	A	254	245	0.89
31	A	228	220	0.02
32	A	115	111	0.02
33	A	64	62	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	1.986	-0.042	-0.080
H2	2.066	-0.830	-0.840
H3	2.669	0.768	-0.356
H4	2.373	-0.479	0.858
C5	0.580	0.441	0.062
H6	0.413	1.464	0.395
C7	-0.575	-0.509	0.107
H8	-0.588	-1.048	1.074
H9	-0.434	-1.295	-0.650
C10	-1.934	0.172	-0.096
H11	-2.107	0.935	0.671
H12	-1.982	0.665	-1.073
H13	-2.753	-0.552	-0.040

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.0980	1.0949	1.1047	1.4933	2.2288	2.6093	2.9947	2.7839	3.9256	4.2744	4.1509	4.7665
H2	1.0980		1.7752	1.7608	2.1532	3.0853	2.8232	3.2791	2.5495	4.1897	4.7760	4.3213	4.8927
H3	1.0949	1.7752		1.7654	2.1554	2.4776	3.5163	3.9938	3.7374	4.6484	4.8880	4.7068	5.5892
H4	1.1047	1.7608	1.7654		2.1671	2.7990	3.0422	3.0236	3.2893	4.4595	4.7021	4.8996	5.2050
C5	1.4933	2.1532	2.1554	2.1671		1.0888	1.4956	2.1457	2.1324	2.5331	2.7991	2.8110	3.4792
H6	2.2288	3.0853	2.4776	2.7990	1.0888		2.2248	2.7879	3.0691	2.7234	2.5896	2.9200	3.7782
C7	2.6093	2.8232	3.5163	3.0422	1.4956	2.2248		1.1066	1.1003	1.5339	2.1798	2.1799	2.1839
H8	2.9947	3.2791	3.9938	3.0236	2.1457	2.7879	1.1066		1.7478	2.1604	2.5299	3.0796	2.4843
H9	2.7839	2.5495	3.7374	3.2893	2.1324	3.0691	1.1003	1.7478		2.1699	3.0849	2.5334	2.5106
C10	3.9256	4.1897	4.6484	4.4595	2.5331	2.7234	1.5339	2.1604	2.1699		1.0958	1.0950	1.0947
H11	4.2744	4.7760	4.8880	4.7021	2.7991	2.5896	2.1798	2.5299	3.0849	1.0958		1.7689	1.7700
H12	4.1509	4.3213	4.7068	4.8996	2.8110	2.9200	2.1799	3.0796	2.5334	1.0950	1.7689		1.7729
H13	4.7665	4.8927	5.5892	5.2050	3.4792	3.7782	2.1839	2.4843	2.5106	1.0947	1.7700	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.510	C1	C5	C7	121.625
H2	C1	H3	108.099	H2	C1	H4	106.147
H2	C1	C5	111.482	H3	C1	H4	106.754
H3	C1	C5	111.852	H4	C1	C5	112.190
C5	C7	H8	110.194	C5	C7	H9	109.525
C5	C7	C10	113.463	H6	C5	C7	117.974
C7	C10	H11	110.870	C7	C10	H12	110.928
C7	C10	H13	111.271	H8	C7	H9	104.746
H8	C7	C10	108.724	H9	C7	C10	109.824
H11	C10	H12	107.688	H11	C10	H13	107.808
H12	C10	H13	108.129

All results from a given calculation for CH₃CHCH₂CH₃ (2-Butyl radical)

using model chemistry: TPSSh/6-31G(2df,p)

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 CH3CHCH2CH3 (2-Butyl radical)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CHCH₂CH₃ (2-Butyl radical)