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	hartrees
Energy at 0K	-157.806870
Energy at 298.15K	-157.815231
Nuclear repulsion energy	121.698282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3074	23.37
2	A	3102	3010	31.53
3	A	3097	3005	22.89
4	A	3096	3004	38.07
5	A	3029	2939	30.90
6	A	3012	2923	33.59
7	A	2980	2892	30.59
8	A	2945	2858	51.08
9	A	2926	2839	39.31
10	A	1477	1433	3.86
11	A	1471	1427	6.50
12	A	1457	1414	6.41
13	A	1443	1401	2.44
14	A	1443	1400	4.08
15	A	1410	1369	1.37
16	A	1392	1351	3.48
17	A	1378	1337	1.56
18	A	1300	1261	5.91
19	A	1254	1217	0.13
20	A	1175	1140	0.22
21	A	1131	1098	0.36
22	A	1051	1020	0.82
23	A	1033	1002	0.45
24	A	981	952	2.47
25	A	956	928	0.73
26	A	849	824	0.27
27	A	758	736	0.73
28	A	433	420	0.23
29	A	341	330	21.14
30	A	257	249	1.58
31	A	231	224	0.96
32	A	93	90	0.98
33	A	54	52	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	1.989	-0.043	-0.038
H2	2.125	-0.793	-0.836
H3	2.700	0.775	-0.215
H4	2.294	-0.543	0.903
C5	0.581	0.446	0.020
H6	0.392	1.505	0.207
C7	-0.569	-0.507	0.053
H8	-0.529	-1.112	0.983
H9	-0.457	-1.246	-0.762
C10	-1.942	0.167	-0.046
H11	-2.094	0.873	0.783
H12	-2.037	0.729	-0.987
H13	-2.753	-0.573	-0.010

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1039	1.0982	1.1088	1.4918	2.2380	2.6014	2.9197	2.8204	3.9365	4.2645	4.2074	4.7715
H2	1.1039		1.7825	1.7653	2.1573	3.0620	2.8515	3.2330	2.6225	4.2528	4.8168	4.4339	4.9522
H3	1.0982	1.7825		1.7759	2.1576	2.4577	3.5217	3.9270	3.7884	4.6847	4.8980	4.7996	5.6209
H4	1.1088	1.7653	1.7759		2.1662	2.8811	2.9865	2.8802	3.2913	4.3985	4.6124	4.8931	5.1286
C5	1.4918	2.1573	2.1576	2.1662		1.0920	1.4937	2.1413	2.1334	2.5389	2.8143	2.8187	3.4861
H6	2.2380	3.0620	2.4577	2.8811	1.0920		2.2347	2.8809	3.0375	2.7016	2.6288	2.8148	3.7754
C7	2.6014	2.8515	3.5217	2.9865	1.4937	2.2347		1.1101	1.1060	1.5326	2.1824	2.1821	2.1857
H8	2.9197	3.2330	3.9270	2.8802	2.1413	2.8809	1.1101		1.7514	2.1663	2.5361	3.0889	2.4947
H9	2.8204	2.6225	3.7884	3.2913	2.1334	3.0375	1.1060	1.7514		2.1711	3.0916	2.5386	2.5076
C10	3.9365	4.2528	4.6847	4.3985	2.5389	2.7016	1.5326	2.1663	2.1711		1.0998	1.0994	1.0987
H11	4.2645	4.8168	4.8980	4.6124	2.8143	2.6288	2.1824	2.5361	3.0916	1.0998		1.7767	1.7764
H12	4.2074	4.4339	4.7996	4.8931	2.8187	2.8148	2.1821	3.0889	2.5386	1.0994	1.7767		1.7780
H13	4.7715	4.9522	5.6209	5.1286	3.4861	3.7754	2.1857	2.4947	2.5076	1.0987	1.7764	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	119.223	C1	C5	C7	121.233
H2	C1	H3	108.084	H2	C1	H4	105.843
H2	C1	C5	111.551	H3	C1	H4	107.150
H3	C1	C5	111.926	H4	C1	C5	111.968
C5	C7	H8	109.775	C5	C7	H9	109.392
C5	C7	C10	114.058	H6	C5	C7	118.780
C7	C10	H11	110.940	C7	C10	H12	110.937
C7	C10	H13	111.262	H8	C7	H9	104.430
H8	C7	C10	109.067	H9	C7	C10	109.678
H11	C10	H12	107.779	H11	C10	H13	107.801
H12	C10	H13	107.972

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

using model chemistry: B3LYP/aug-cc-pVDZ

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: B3LYP/aug-cc-pVDZ

States and conformations

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