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	hartrees
Energy at 0K	-156.881272
Energy at 298.15K	-156.889763
Nuclear repulsion energy	121.652401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3049	23.40
2	A	3132	3005	25.80
3	A	3125	2998	29.52
4	A	3115	2988	18.01
5	A	3054	2930	15.08
6	A	3054	2930	34.95
7	A	3036	2912	15.08
8	A	2974	2853	34.78
9	A	2957	2837	23.72
10	A	1564	1500	5.34
11	A	1559	1496	8.91
12	A	1548	1485	8.51
13	A	1537	1475	9.90
14	A	1525	1463	2.37
15	A	1455	1396	4.04
16	A	1452	1393	12.09
17	A	1409	1352	0.94
18	A	1347	1292	3.54
19	A	1311	1257	0.20
20	A	1203	1154	0.79
21	A	1133	1087	0.31
22	A	1103	1058	0.70
23	A	1034	992	6.75
24	A	1014	972	2.84
25	A	1006	965	4.74
26	A	852	817	0.27
27	A	789	757	3.44
28	A	435	417	0.22
29	A	382	366	27.29
30	A	263	253	2.71
31	A	235	226	0.19
32	A	108	103	0.10
33	A	60	58	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.986	-0.043	-0.074
H2	2.064	-0.809	-0.860
H3	2.678	0.771	-0.317
H4	2.344	-0.512	0.861
C5	0.577	0.449	0.057
H6	0.402	1.476	0.370
C7	-0.570	-0.516	0.102
H8	-0.575	-1.056	1.068
H9	-0.431	-1.287	-0.672
C10	-1.936	0.173	-0.091
H11	-2.100	0.923	0.693
H12	-1.974	0.677	-1.063
H13	-2.754	-0.556	-0.044

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.0997	1.0962	1.1058	1.4975	2.2394	2.6048	2.9816	2.7830	3.9276	4.2678	4.1441	4.7674
H2	1.0997		1.7801	1.7689	2.1521	3.0817	2.8192	3.2779	2.5473	4.1898	4.7694	4.3073	4.8930
H3	1.0962	1.7801		1.7733	2.1580	2.4803	3.5187	3.9803	3.7457	4.6584	4.8859	4.7124	5.5985
H4	1.1058	1.7689	1.7733		2.1654	2.8219	3.0108	2.9765	3.2636	4.4373	4.6725	4.8740	5.1776
C5	1.4975	2.1521	2.1580	2.1654		1.0883	1.4994	2.1486	2.1358	2.5328	2.7923	2.7954	3.4809
H6	2.2394	3.0817	2.4803	2.8219	1.0883		2.2321	2.8024	3.0684	2.7157	2.5820	2.8868	3.7757
C7	2.6048	2.8192	3.5187	3.0108	1.4994	2.2321		1.1073	1.1016	1.5419	2.1818	2.1797	2.1894
H8	2.9816	3.2779	3.9803	2.9765	2.1486	2.8024	1.1073		1.7615	2.1692	2.5266	3.0828	2.4971
H9	2.7830	2.5473	3.7457	3.2636	2.1358	3.0684	1.1016	1.7615		2.1759	3.0876	2.5285	2.5152
C10	3.9276	4.1898	4.6584	4.4373	2.5328	2.7157	1.5419	2.1692	2.1759		1.0971	1.0960	1.0962
H11	4.2678	4.7694	4.8859	4.6725	2.7923	2.5820	2.1818	2.5266	3.0876	1.0971		1.7770	1.7769
H12	4.1441	4.3073	4.7124	4.8740	2.7954	2.8868	2.1797	3.0828	2.5285	1.0960	1.7770		1.7796
H13	4.7674	4.8930	5.5985	5.1776	3.4809	3.7757	2.1894	2.4971	2.5152	1.0962	1.7769	1.7796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	119.162	C1	C5	C7	120.718
H2	C1	H3	108.318	H2	C1	H4	106.652
H2	C1	C5	110.989	H3	C1	H4	107.286
H3	C1	C5	111.680	H4	C1	C5	111.687
C5	C7	H8	110.120	C5	C7	H9	109.446
C5	C7	C10	112.767	H6	C5	C7	118.347
C7	C10	H11	110.398	C7	C10	H12	110.300
C7	C10	H13	111.057	H8	C7	H9	105.772
H8	C7	C10	108.824	H9	C7	C10	109.671
H11	C10	H12	108.244	H11	C10	H13	108.220
H12	C10	H13	108.538

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

using model chemistry: B3PW91/3-21G*

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	-0.669
2	H	0.217
3	H	0.218
4	H	0.217
5	C	-0.151
6	H	0.197
7	C	-0.480
8	H	0.218
9	H	0.217
10	C	-0.613
11	H	0.208
12	H	0.215
13	H	0.207

	x	y	z	Total
	0.074	-0.151	0.178	0.245
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>	116.698
(<r²>)^1/2	10.803

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

using model chemistry: B3PW91/3-21G*

States and conformations

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