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	hartrees
Energy at 0K	-157.697523
Energy at 298.15K	-157.705865
Nuclear repulsion energy	120.908591

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3080	3063	33.07
2	A	3027	3011	37.66
3	A	3021	3005	40.94
4	A	3017	3001	28.04
5	A	2959	2943	37.40
6	A	2944	2928	38.57
7	A	2913	2897	31.55
8	A	2857	2841	56.83
9	A	2826	2811	48.52
10	A	1471	1463	4.65
11	A	1465	1457	7.62
12	A	1450	1442	6.46
13	A	1439	1431	7.59
14	A	1430	1423	0.40
15	A	1379	1371	3.40
16	A	1371	1364	0.39
17	A	1364	1357	0.63
18	A	1277	1271	9.19
19	A	1229	1223	0.18
20	A	1146	1140	0.24
21	A	1097	1091	0.85
22	A	1039	1034	0.78
23	A	989	983	0.10
24	A	962	956	2.86
25	A	947	942	1.89
26	A	822	817	0.34
27	A	748	744	1.08
28	A	419	417	0.21
29	A	380	378	28.08
30	A	254	252	1.80
31	A	227	225	0.36
32	A	107	106	0.33
33	A	59	58	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	2.003	-0.043	-0.065
H2	2.109	-0.810	-0.856
H3	2.705	0.777	-0.288
H4	2.358	-0.524	0.874
C5	0.587	0.445	0.047
H6	0.411	1.491	0.324
C7	-0.575	-0.507	0.088
H8	-0.569	-1.073	1.050
H9	-0.443	-1.287	-0.691
C10	-1.956	0.170	-0.079
H11	-2.125	0.922	0.711
H12	-2.030	0.683	-1.052
H13	-2.773	-0.568	-0.019

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1068	1.1021	1.1138	1.5012	2.2442	2.6234	2.9862	2.8141	3.9642	4.3090	4.2140	4.8043
H2	1.1068		1.7877	1.7709	2.1696	3.0936	2.8612	3.2975	2.6016	4.2532	4.8354	4.4042	4.9590
H3	1.1021	1.7877		1.7785	2.1697	2.4792	3.5423	3.9912	3.7856	4.7051	4.9342	4.7969	5.6469
H4	1.1138	1.7709	1.7785		2.1811	2.8552	3.0360	2.9826	3.2974	4.4716	4.7126	4.9409	5.2076
C5	1.5012	2.1696	2.1697	2.1811		1.0961	1.5031	2.1556	2.1459	2.5612	2.8325	2.8482	3.5101
H6	2.2442	3.0936	2.4792	2.8552	1.0961		2.2409	2.8392	3.0780	2.7406	2.6277	2.9160	3.8072
C7	2.6234	2.8612	3.5423	3.0360	1.5031	2.2409		1.1160	1.1093	1.5472	2.1985	2.1981	2.2014
H8	2.9862	3.2975	3.9912	2.9826	2.1556	2.8392	1.1160		1.7583	2.1775	2.5523	3.1038	2.5009
H9	2.8141	2.6016	3.7856	3.2974	2.1459	3.0780	1.1093	1.7583		2.1873	3.1096	2.5545	2.5287
C10	3.9642	4.2532	4.7051	4.4716	2.5612	2.7406	1.5472	2.1775	2.1873		1.1034	1.1027	1.1024
H11	4.3090	4.8354	4.9342	4.7126	2.8325	2.6277	2.1985	2.5523	3.1096	1.1034		1.7815	1.7813
H12	4.2140	4.4042	4.7969	4.9409	2.8482	2.9160	2.1981	3.1038	2.5545	1.1027	1.7815		1.7842
H13	4.8043	4.9590	5.6469	5.2076	3.5101	3.8072	2.2014	2.5009	2.5287	1.1024	1.7813	1.7842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.719	C1	C5	C7	121.664
H2	C1	H3	108.062	H2	C1	H4	105.785
H2	C1	C5	111.700	H3	C1	H4	106.759
H3	C1	C5	111.992	H4	C1	C5	112.191
C5	C7	H8	109.896	C5	C7	H9	109.526
C5	C7	C10	114.198	H6	C5	C7	118.268
C7	C10	H11	110.974	C7	C10	H12	110.988
C7	C10	H13	111.263	H8	C7	H9	104.397
H8	C7	C10	108.614	H9	C7	C10	109.751
H11	C10	H12	107.714	H11	C10	H13	107.721
H12	C10	H13	108.026

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

using model chemistry: BLYP/6-31+G**

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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Number	Element	Mulliken
1	C	-0.650
2	H	0.149
3	H	0.150
4	H	0.152
5	C	0.134
6	H	0.119
7	C	-0.210
8	H	0.143
9	H	0.137
10	C	-0.561
11	H	0.146
12	H	0.152
13	H	0.140

	x	y	z	Total
	0.073	-0.234	0.185	0.307
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	119.320
(<r²>)^1/2	10.923

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

using model chemistry: BLYP/6-31+G**

States and conformations

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