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	hartrees
Energy at 0K	-157.755540
Energy at 298.15K	-157.764030
Nuclear repulsion energy	121.508361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3052	34.40
2	A	3121	3002	38.25
3	A	3113	2995	43.61
4	A	3106	2988	28.37
5	A	3041	2926	30.83
6	A	3035	2920	40.38
7	A	2999	2885	30.82
8	A	2955	2843	51.27
9	A	2925	2813	42.35
10	A	1550	1491	4.87
11	A	1543	1485	6.85
12	A	1534	1476	5.62
13	A	1521	1463	2.55
14	A	1520	1462	6.37
15	A	1459	1404	5.15
16	A	1457	1402	2.52
17	A	1428	1374	0.21
18	A	1354	1302	6.65
19	A	1296	1247	0.07
20	A	1210	1164	0.53
21	A	1155	1111	0.37
22	A	1104	1062	0.52
23	A	1041	1002	0.91
24	A	1019	981	4.01
25	A	1012	973	3.36
26	A	860	828	0.26
27	A	797	767	1.97
28	A	438	422	0.20
29	A	386	372	23.09
30	A	265	255	1.52
31	A	233	224	0.17
32	A	100	96	0.22
33	A	57	55	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.993	-0.042	-0.064
H2	2.093	-0.809	-0.846
H3	2.688	0.772	-0.298
H4	2.353	-0.511	0.871
C5	0.583	0.443	0.052
H6	0.402	1.486	0.311
C7	-0.573	-0.511	0.086
H8	-0.570	-1.081	1.037
H9	-0.444	-1.275	-0.699
C10	-1.943	0.171	-0.077
H11	-2.110	0.909	0.717
H12	-2.007	0.695	-1.038
H13	-2.760	-0.558	-0.033

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1002	1.0957	1.1063	1.4959	2.2371	2.6134	2.9771	2.8042	3.9424	4.2834	4.1824	4.7811
H2	1.1002		1.7758	1.7624	2.1577	3.0762	2.8407	3.2733	2.5839	4.2246	4.8022	4.3715	4.9272
H3	1.0957	1.7758		1.7683	2.1596	2.4712	3.5260	3.9794	3.7634	4.6758	4.9061	4.7537	5.6145
H4	1.1063	1.7624	1.7683		2.1715	2.8470	3.0298	2.9828	3.2970	4.4523	4.6856	4.9100	5.1923
C5	1.4959	2.1577	2.1596	2.1715		1.0891	1.4994	2.1505	2.1379	2.5441	2.8123	2.8209	3.4905
H6	2.2371	3.0762	2.4712	2.8470	1.0891		2.2333	2.8392	3.0589	2.7164	2.6087	2.8720	3.7806
C7	2.6134	2.8407	3.5260	3.0298	1.4994	2.2333		1.1087	1.1031	1.5392	2.1853	2.1847	2.1902
H8	2.9771	3.2733	3.9794	2.9828	2.1505	2.8392	1.1087		1.7506	2.1671	2.5369	3.0863	2.4926
H9	2.8042	2.5839	3.7634	3.2970	2.1379	3.0589	1.1031	1.7506		2.1744	3.0908	2.5379	2.5142
C10	3.9424	4.2246	4.6758	4.4523	2.5441	2.7164	1.5392	2.1671	2.1744		1.0971	1.0962	1.0958
H11	4.2834	4.8022	4.9061	4.6856	2.8123	2.6087	2.1853	2.5369	3.0908	1.0971		1.7715	1.7720
H12	4.1824	4.3715	4.7537	4.9100	2.8209	2.8720	2.1847	3.0863	2.5379	1.0962	1.7715		1.7741
H13	4.7811	4.9272	5.6145	5.1923	3.4905	3.7806	2.1902	2.4926	2.5142	1.0958	1.7720	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	119.022	C1	C5	C7	121.494
H2	C1	H3	107.934	H2	C1	H4	106.009
H2	C1	C5	111.520	H3	C1	H4	106.833
H3	C1	C5	111.950	H4	C1	C5	112.259
C5	C7	H8	110.178	C5	C7	H9	109.520
C5	C7	C10	113.694	H6	C5	C7	118.394
C7	C10	H11	110.865	C7	C10	H12	110.869
C7	C10	H13	111.338	H8	C7	H9	104.644
H8	C7	C10	108.762	H9	C7	C10	109.648
H11	C10	H12	107.740	H11	C10	H13	107.815
H12	C10	H13	108.068

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

using model chemistry: B3LYP/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
1	C	-0.454
2	H	0.139
3	H	0.140
4	H	0.140
5	C	-0.058
6	H	0.112
7	C	-0.275
8	H	0.132
9	H	0.131
10	C	-0.407
11	H	0.133
12	H	0.138
13	H	0.129

	x	y	z	Total
	0.068	-0.136	0.138	0.205
CHELPG
AIM
ESP

	x	y	z
x	7.377	0.042	-0.045
y	0.042	6.139	0.067
z	-0.045	0.067	5.268

<r²>	117.530
(<r²>)^1/2	10.841

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

using model chemistry: B3LYP/6-31G

States and conformations

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