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	hartrees
Energy at 0K	-27.159650
Energy at 298.15K	-27.168459
Nuclear repulsion energy	70.607373

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3286	2968	67.81
2	A	3246	2933	74.75
3	A	3244	2930	27.26
4	A	3241	2928	86.55
5	A	3203	2894	59.19
6	A	3183	2875	18.47
7	A	3176	2869	51.73
8	A	3131	2829	77.08
9	A	3115	2814	49.82
10	A	1634	1476	2.70
11	A	1628	1470	5.50
12	A	1621	1464	2.95
13	A	1614	1459	3.14
14	A	1613	1457	3.35
15	A	1555	1405	0.13
16	A	1546	1397	1.54
17	A	1524	1376	0.05
18	A	1418	1281	10.50
19	A	1383	1249	0.44
20	A	1266	1144	0.23
21	A	1184	1070	0.17
22	A	1167	1054	1.72
23	A	1089	983	0.17
24	A	1057	955	0.30
25	A	1043	942	1.91
26	A	891	805	0.26
27	A	825	745	0.38
28	A	484	437	17.74
29	A	440	397	2.11
30	A	270	244	0.77
31	A	254	230	0.09
32	A	147	133	0.12
33	A	75	68	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	2.004	-0.038	-0.064
H2	2.106	-0.832	-0.802
H3	2.698	0.756	-0.325
H4	2.324	-0.450	0.897
C5	0.583	0.470	-0.002
H6	0.425	1.474	0.368
C7	-0.569	-0.503	0.103
H8	-0.541	-1.002	1.077
H9	-0.440	-1.293	-0.638
C10	-1.942	0.160	-0.084
H11	-2.111	0.929	0.668
H12	-2.019	0.630	-1.062
H13	-2.744	-0.569	0.003

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.0885	1.0868	1.0935	1.5099	2.2285	2.6191	2.9507	2.8065	3.9509	4.2890	4.1983	4.7777
H2	1.0885		1.7602	1.7547	2.1571	3.0842	2.8424	3.2505	2.5930	4.2296	4.8000	4.3844	4.9234
H3	1.0868	1.7602		1.7571	2.1585	2.4829	3.5270	3.9435	3.7610	4.6848	4.9132	4.7765	5.6109
H4	1.0935	1.7547	1.7571		2.1653	2.7553	3.0006	2.9241	3.2727	4.4205	4.6500	4.8859	5.1482
C5	1.5099	2.1571	2.1585	2.1653		1.0818	1.5115	2.1442	2.1352	2.5457	2.8135	2.8143	3.4858
H6	2.2285	3.0842	2.4829	2.7553	1.0818		2.2286	2.7513	3.0686	2.7446	2.6105	2.9548	3.7882
C7	2.6191	2.8424	3.5270	3.0006	1.5115	2.2286		1.0949	1.0902	1.5370	2.1790	2.1780	2.1788
H8	2.9507	3.2505	3.9435	2.9241	2.1442	2.7513	1.0949		1.7418	2.1592	2.5218	3.0694	2.4885
H9	2.8065	2.5930	3.7610	3.2727	2.1352	3.0686	1.0902	1.7418		2.1622	3.0710	2.5237	2.4982
C10	3.9509	4.2296	4.6848	4.4205	2.5457	2.7446	1.5370	2.1592	2.1622		1.0881	1.0874	1.0876
H11	4.2890	4.8000	4.9132	4.6500	2.8135	2.6105	2.1790	2.5218	3.0710	1.0881		1.7579	1.7575
H12	4.1983	4.3844	4.7765	4.8859	2.8143	2.9548	2.1780	3.0694	2.5237	1.0874	1.7579		1.7596
H13	4.7777	4.9234	5.6109	5.1482	3.4858	3.7882	2.1788	2.4885	2.4982	1.0876	1.7575	1.7596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.648	C1	C5	C7	120.187
H2	C1	H3	108.028	H2	C1	H4	107.057
H2	C1	C5	111.196	H3	C1	H4	107.385
H3	C1	C5	111.414	H4	C1	C5	111.549
C5	C7	H8	109.672	C5	C7	H9	109.241
C5	C7	C10	113.240	H6	C5	C7	117.532
C7	C10	H11	111.051	C7	C10	H12	111.017
C7	C10	H13	111.069	H8	C7	H9	105.717
H8	C7	C10	109.090	H9	C7	C10	109.605
H11	C10	H12	107.806	H11	C10	H13	107.757
H12	C10	H13	107.993

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

using model chemistry: HF/CEP-121G*

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	-0.505
2	H	0.159
3	H	0.170
4	H	0.155
5	C	-0.155
6	H	0.156
7	C	-0.232
8	H	0.141
9	H	0.145
10	C	-0.509
11	H	0.150
12	H	0.157
13	H	0.167

	x	y	z	Total
	0.052	-0.152	0.260	0.306
CHELPG
AIM
ESP

	x	y	z
x	7.449	0.004	-0.021
y	0.004	6.434	0.044
z	-0.021	0.044	5.814

<r²>	99.893
(<r²>)^1/2	9.995

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

using model chemistry: HF/CEP-121G*

States and conformations

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