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	hartrees
Energy at 0K	-156.685065
Energy at 298.15K	-156.693881
Nuclear repulsion energy	122.149522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3299	2978	43.73
2	A	3249	2933	51.51
3	A	3244	2928	19.53
4	A	3244	2928	74.77
5	A	3202	2890	45.71
6	A	3180	2870	29.37
7	A	3175	2866	30.96
8	A	3132	2827	54.17
9	A	3112	2809	41.71
10	A	1633	1474	2.30
11	A	1626	1467	4.72
12	A	1618	1460	2.76
13	A	1611	1454	3.47
14	A	1609	1452	1.79
15	A	1556	1405	0.33
16	A	1548	1398	2.47
17	A	1530	1381	0.12
18	A	1429	1290	9.42
19	A	1389	1254	0.09
20	A	1276	1151	0.41
21	A	1196	1080	0.12
22	A	1172	1058	1.46
23	A	1096	990	0.17
24	A	1065	961	0.56
25	A	1054	951	2.43
26	A	900	812	0.25
27	A	833	751	0.60
28	A	471	425	11.84
29	A	445	402	4.41
30	A	276	249	0.84
31	A	259	234	0.05
32	A	142	128	0.08
33	A	74	67	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.987	-0.050	-0.064
H2	2.082	-0.829	-0.816
H3	2.680	0.746	-0.318
H4	2.321	-0.480	0.883
C5	0.578	0.455	0.022
H6	0.422	1.457	0.392
C7	-0.573	-0.506	0.096
H8	-0.556	-1.031	1.055
H9	-0.446	-1.278	-0.661
C10	-1.935	0.166	-0.081
H11	-2.103	0.915	0.688
H12	-2.002	0.661	-1.045
H13	-2.741	-0.558	-0.019

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.0872	1.0852	1.0920	1.4993	2.2201	2.6062	2.9471	2.7909	3.9285	4.2695	4.1697	4.7559
H2	1.0872		1.7570	1.7509	2.1474	3.0723	2.8261	3.2406	2.5723	4.2029	4.7766	4.3532	4.8955
H3	1.0852	1.7570		1.7532	2.1491	2.4720	3.5108	3.9393	3.7405	4.6576	4.8909	4.7395	5.5839
H4	1.0920	1.7509	1.7532		2.1565	2.7563	2.9993	2.9342	3.2675	4.4111	4.6427	4.8690	5.1419
C5	1.4993	2.1474	2.1491	2.1565		1.0791	1.5019	2.1360	2.1263	2.5320	2.8009	2.8003	3.4707
H6	2.2201	3.0723	2.4720	2.7563	1.0791		2.2202	2.7538	3.0565	2.7281	2.5990	2.9284	3.7723
C7	2.6062	2.8261	3.5108	2.9993	1.5019	2.2202		1.0936	1.0891	1.5287	2.1701	2.1693	2.1711
H8	2.9471	3.2406	3.9393	2.9342	2.1360	2.7538	1.0936		1.7375	2.1509	2.5133	3.0605	2.4802
H9	2.7909	2.5723	3.7405	3.2675	2.1263	3.0565	1.0891	1.7375		2.1539	3.0620	2.5158	2.4891
C10	3.9285	4.2029	4.6576	4.4111	2.5320	2.7281	1.5287	2.1509	2.1539		1.0864	1.0858	1.0855
H11	4.2695	4.7766	4.8909	4.6427	2.8009	2.5990	2.1701	2.5133	3.0620	1.0864		1.7545	1.7543
H12	4.1697	4.3532	4.7395	4.8690	2.8003	2.9284	2.1693	3.0605	2.5158	1.0858	1.7545		1.7565
H13	4.7559	4.8955	5.5839	5.1419	3.4707	3.7723	2.1711	2.4802	2.4891	1.0855	1.7543	1.7565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.943	C1	C5	C7	120.550
H2	C1	H3	107.956	H2	C1	H4	106.924
H2	C1	C5	111.251	H3	C1	H4	107.274
H3	C1	C5	111.509	H4	C1	C5	111.693
C5	C7	H8	109.770	C5	C7	H9	109.265
C5	C7	C10	113.330	H6	C5	C7	117.745
C7	C10	H11	111.030	C7	C10	H12	111.006
C7	C10	H13	111.167	H8	C7	H9	105.505
H8	C7	C10	109.090	H9	C7	C10	109.586
H11	C10	H12	107.746	H11	C10	H13	107.749
H12	C10	H13	107.990

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

using model chemistry: HF/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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Number	Element	Mulliken	CHELPG
1	C	-0.352	-0.093
2	H	0.116	0.029
3	H	0.119	0.036
4	H	0.115	0.036
5	C	-0.111	-0.142
6	H	0.113	0.068
7	C	-0.226	0.168
8	H	0.111	-0.015
9	H	0.112	-0.002
10	C	-0.334	-0.268
11	H	0.110	0.068
12	H	0.115	0.052
13	H	0.112	0.063

	x	y	z	Total
	0.049	-0.107	0.188	0.222
CHELPG
AIM
ESP

	x	y	z
x	6.974	0.025	-0.044
y	0.025	5.971	0.111
z	-0.044	0.111	5.297

<r²>	116.773
(<r²>)^1/2	10.806

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

using model chemistry: HF/6-31G**

States and conformations

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