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	hartrees
Energy at 0K	-156.954140
Energy at 298.15K	-156.962691
HF Energy	-156.623227
Nuclear repulsion energy	119.965848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3065	46.32
2	A	3124	3015	47.83
3	A	3118	3010	47.54
4	A	3116	3008	31.63
5	A	3065	2958	39.98
6	A	3040	2935	27.16
7	A	3018	2913	36.36
8	A	2976	2873	46.83
9	A	2967	2864	39.25
10	A	1545	1491	4.42
11	A	1539	1486	8.80
12	A	1537	1484	8.58
13	A	1522	1469	4.90
14	A	1519	1467	6.51
15	A	1461	1410	10.73
16	A	1456	1405	4.33
17	A	1435	1385	0.57
18	A	1358	1311	2.96
19	A	1294	1249	0.04
20	A	1211	1169	0.34
21	A	1149	1109	0.23
22	A	1112	1074	0.81
23	A	1033	997	1.11
24	A	1017	981	1.32
25	A	1006	971	7.63
26	A	849	820	0.13
27	A	802	774	2.03
28	A	461	445	32.94
29	A	426	411	0.76
30	A	262	253	1.34
31	A	227	219	0.04
32	A	117	113	0.17
33	A	57	55	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	2.022	-0.048	-0.072
H2	2.096	-0.842	-0.839
H3	2.718	0.765	-0.346
H4	2.379	-0.486	0.885
C5	0.588	0.460	0.040
H6	0.421	1.482	0.408
C7	-0.583	-0.521	0.105
H8	-0.578	-1.055	1.083
H9	-0.443	-1.300	-0.672
C10	-1.969	0.173	-0.090
H11	-2.142	0.930	0.697
H12	-2.011	0.679	-1.072
H13	-2.789	-0.566	-0.044

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1066	1.1042	1.1118	1.5263	2.2659	2.6537	3.0184	2.8291	3.9975	4.3464	4.2187	4.8394
H2	1.1066		1.7923	1.7835	2.1785	3.1244	2.8590	3.3005	2.5856	4.2567	4.8441	4.3863	4.9576
H3	1.1042	1.7923		1.7874	2.1860	2.5211	3.5706	4.0268	3.7892	4.7306	4.9730	4.7850	5.6734
H4	1.1118	1.7835	1.7874		2.1957	2.8169	3.0634	3.0182	3.3245	4.5050	4.7419	4.9462	5.2522
C5	1.5263	2.1785	2.1860	2.1957		1.0981	1.5285	2.1779	2.1602	2.5758	2.8466	2.8350	3.5303
H6	2.2659	3.1244	2.5211	2.8169	1.0981		2.2600	2.8086	3.1060	2.7696	2.6375	2.9578	3.8342
C7	2.6537	2.8590	3.5706	3.0634	1.5285	2.2600		1.1144	1.1094	1.5625	2.2105	2.2055	2.2119
H8	3.0184	3.3005	4.0268	3.0182	2.1779	2.8086	1.1144		1.7771	2.1958	2.5568	3.1152	2.5299
H9	2.8291	2.5856	3.7892	3.3245	2.1602	3.1060	1.1094	1.7771		2.1995	3.1199	2.5563	2.5373
C10	3.9975	4.2567	4.7306	4.5050	2.5758	2.7696	1.5625	2.1958	2.1995		1.1056	1.1046	1.1052
H11	4.3464	4.8441	4.9730	4.7419	2.8466	2.6375	2.2105	2.5568	3.1199	1.1056		1.7911	1.7906
H12	4.2187	4.3863	4.7850	4.9462	2.8350	2.9578	2.2055	3.1152	2.5563	1.1046	1.7911		1.7917
H13	4.8394	4.9576	5.6734	5.2522	3.5303	3.8342	2.2119	2.5299	2.5373	1.1052	1.7906	1.7917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.486	C1	C5	C7	120.610
H2	C1	H3	108.334	H2	C1	H4	107.023
H2	C1	C5	110.659	H3	C1	H4	107.529
H3	C1	C5	111.400	H4	C1	C5	111.708
C5	C7	H8	109.999	C5	C7	H9	108.912
C5	C7	C10	112.880	H6	C5	C7	117.793
C7	C10	H11	110.721	C7	C10	H12	110.393
C7	C10	H13	110.856	H8	C7	H9	106.099
H8	C7	C10	109.078	H9	C7	C10	109.647
H11	C10	H12	108.261	H11	C10	H13	108.179
H12	C10	H13	108.340

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

using model chemistry: MP2/SDD

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

using model chemistry: MP2/SDD

States and conformations

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