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	hartrees
Energy at 0K	-157.425046
Energy at 298.15K	-157.417824
Nuclear repulsion energy	121.931294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3302	3302	46.42
2	A	3256	3256	51.46
3	A	3251	3251	35.16
4	A	3250	3250	57.18
5	A	3209	3209	45.04
6	A	3186	3186	16.14
7	A	3184	3184	42.33
8	A	3138	3138	54.22
9	A	3120	3120	40.72
10	A	1641	1641	2.24
11	A	1634	1634	4.76
12	A	1627	1627	2.77
13	A	1619	1619	3.80
14	A	1617	1617	1.35
15	A	1558	1558	0.19
16	A	1550	1550	2.48
17	A	1530	1530	0.08
18	A	1427	1427	9.57
19	A	1391	1391	0.11
20	A	1274	1274	0.43
21	A	1195	1195	0.12
22	A	1173	1173	1.47
23	A	1095	1095	0.15
24	A	1064	1064	0.53
25	A	1051	1051	2.57
26	A	898	898	0.26
27	A	830	830	0.65
28	A	482	482	14.32
29	A	444	444	2.03
30	A	275	275	0.81
31	A	259	259	0.03
32	A	145	145	0.08
33	A	77	77	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.991	-0.050	-0.065
H2	2.084	-0.835	-0.815
H3	2.685	0.746	-0.325
H4	2.327	-0.476	0.885
C5	0.579	0.456	0.021
H6	0.425	1.454	0.410
C7	-0.575	-0.506	0.099
H8	-0.558	-1.027	1.063
H9	-0.447	-1.284	-0.654
C10	-1.938	0.166	-0.084
H11	-2.107	0.922	0.682
H12	-2.005	0.656	-1.053
H13	-2.746	-0.559	-0.017

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.0895	1.0878	1.0943	1.5021	2.2217	2.6107	2.9540	2.7950	3.9343	4.2773	4.1758	4.7643
H2	1.0895		1.7606	1.7545	2.1521	3.0804	2.8310	3.2481	2.5757	4.2087	4.7850	4.3588	4.9036
H3	1.0878	1.7606		1.7570	2.1537	2.4791	3.5175	3.9485	3.7468	4.6650	4.8999	4.7465	5.5941
H4	1.0943	1.7545	1.7570		2.1610	2.7500	3.0059	2.9425	3.2733	4.4198	4.6535	4.8783	5.1530
C5	1.5021	2.1521	2.1537	2.1610		1.0814	1.5044	2.1401	2.1303	2.5355	2.8053	2.8051	3.4769
H6	2.2217	3.0804	2.4791	2.7500	1.0814		2.2218	2.7471	3.0643	2.7359	2.6021	2.9465	3.7805
C7	2.6107	2.8310	3.5175	3.0059	1.5044	2.2218		1.0957	1.0911	1.5308	2.1743	2.1735	2.1753
H8	2.9540	3.2481	3.9485	2.9425	2.1401	2.7471	1.0957		1.7405	2.1543	2.5185	3.0664	2.4845
H9	2.7950	2.5757	3.7468	3.2733	2.1303	3.0643	1.0911	1.7405		2.1572	3.0678	2.5204	2.4938
C10	3.9343	4.2087	4.6650	4.4198	2.5355	2.7359	1.5308	2.1543	2.1572		1.0889	1.0882	1.0881
H11	4.2773	4.7850	4.8999	4.6535	2.8053	2.6021	2.1743	2.5185	3.0678	1.0889		1.7579	1.7580
H12	4.1758	4.3588	4.7465	4.8783	2.8051	2.9465	2.1735	3.0664	2.5204	1.0882	1.7579		1.7603
H13	4.7643	4.9036	5.5941	5.1530	3.4769	3.7805	2.1753	2.4845	2.4938	1.0881	1.7580	1.7603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.697	C1	C5	C7	120.537
H2	C1	H3	107.924	H2	C1	H4	106.913
H2	C1	C5	111.285	H3	C1	H4	107.252
H3	C1	C5	111.521	H4	C1	C5	111.708
C5	C7	H8	109.792	C5	C7	H9	109.293
C5	C7	C10	113.303	H6	C5	C7	117.531
C7	C10	H11	111.072	C7	C10	H12	111.043
C7	C10	H13	111.193	H8	C7	H9	105.485
H8	C7	C10	109.091	H9	C7	C10	109.581
H11	C10	H12	107.697	H11	C10	H13	107.714
H12	C10	H13	107.964

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

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