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	hartrees
Energy at 0K	-157.296126
Energy at 298.15K	-157.304733
HF Energy	-156.711039
Nuclear repulsion energy	122.074655

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3208	3049	26.81
2	A	3167	3010	27.54
3	A	3162	3005	30.06
4	A	3160	3003	20.07
5	A	3106	2952	24.79
6	A	3079	2926	22.54
7	A	3074	2921	24.97
8	A	3022	2872	33.58
9	A	3003	2853	34.02
10	A	1527	1451	3.54
11	A	1519	1443	6.96
12	A	1510	1435	5.77
13	A	1498	1424	7.47
14	A	1491	1416	0.78
15	A	1443	1371	2.63
16	A	1427	1356	4.55
17	A	1415	1345	0.80
18	A	1325	1259	5.64
19	A	1290	1225	0.13
20	A	1201	1141	0.32
21	A	1159	1101	0.13
22	A	1093	1039	1.03
23	A	1057	1004	0.56
24	A	997	947	2.41
25	A	980	932	1.52
26	A	866	823	0.20
27	A	782	743	0.84
28	A	436	414	11.49
29	A	429	408	9.38
30	A	262	249	1.03
31	A	246	234	0.01
32	A	131	125	0.08
33	A	62	58	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.980	-0.047	-0.069
H2	2.063	-0.827	-0.835
H3	2.680	0.754	-0.318
H4	2.317	-0.496	0.879
C5	0.576	0.454	0.032
H6	0.410	1.464	0.399
C7	-0.569	-0.506	0.101
H8	-0.556	-1.031	1.072
H9	-0.430	-1.288	-0.657
C10	-1.931	0.166	-0.087
H11	-2.094	0.925	0.685
H12	-1.984	0.659	-1.062
H13	-2.745	-0.562	-0.025

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.0957	1.0932	1.1015	1.4946	2.2289	2.5950	2.9493	2.7737	3.9165	4.2561	4.1468	4.7530
H2	1.0957		1.7742	1.7635	2.1461	3.0829	2.8119	3.2459	2.5420	4.1832	4.7609	4.3174	4.8834
H3	1.0932	1.7742		1.7682	2.1544	2.4843	3.5099	3.9484	3.7365	4.6542	4.8819	4.7242	5.5903
H4	1.1015	1.7635	1.7682		2.1571	2.7763	2.9887	2.9285	3.2457	4.4062	4.6387	4.8577	5.1425
C5	1.4946	2.1461	2.1544	2.1571		1.0871	1.4955	2.1374	2.1267	2.5258	2.7889	2.7908	3.4731
H6	2.2289	3.0829	2.4843	2.7763	1.0871		2.2198	2.7588	3.0654	2.7204	2.5779	2.9178	3.7732
C7	2.5950	2.8119	3.5099	2.9887	1.4955	2.2198		1.1038	1.0983	1.5304	2.1715	2.1706	2.1807
H8	2.9493	3.2459	3.9484	2.9285	2.1374	2.7588	1.1038		1.7525	2.1603	2.5187	3.0737	2.4933
H9	2.7737	2.5420	3.7365	3.2457	2.1267	3.0654	1.0983	1.7525		2.1662	3.0771	2.5236	2.5073
C10	3.9165	4.1832	4.6542	4.4062	2.5258	2.7204	1.5304	2.1603	2.1662		1.0944	1.0936	1.0937
H11	4.2561	4.7609	4.8819	4.6387	2.7889	2.5779	2.1715	2.5187	3.0771	1.0944		1.7700	1.7707
H12	4.1468	4.3174	4.7242	4.8577	2.7908	2.9178	2.1706	3.0737	2.5236	1.0936	1.7700		1.7730
H13	4.7530	4.8834	5.5903	5.1425	3.4731	3.7732	2.1807	2.4933	2.5073	1.0937	1.7707	1.7730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.539	C1	C5	C7	120.426
H2	C1	H3	108.297	H2	C1	H4	106.756
H2	C1	C5	110.957	H3	C1	H4	107.342
H3	C1	C5	111.783	H4	C1	C5	111.482
C5	C7	H8	109.717	C5	C7	H9	109.196
C5	C7	C10	113.167	H6	C5	C7	117.655
C7	C10	H11	110.549	C7	C10	H12	110.519
C7	C10	H13	111.319	H8	C7	H9	105.468
H8	C7	C10	109.115	H9	C7	C10	109.891
H11	C10	H12	107.989	H11	C10	H13	108.045
H12	C10	H13	108.309

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

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

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