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	hartrees
Energy at 0K	-157.574271
Energy at 298.15K
HF Energy	-157.403848
Nuclear repulsion energy	122.016616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3201	3037	30.85
2	A	3158	2996	32.74
3	A	3151	2990	36.61
4	A	3144	2983	23.76
5	A	3088	2930	29.55
6	A	3080	2922	28.96
7	A	3057	2900	24.97
8	A	3004	2850	40.03
9	A	2976	2823	37.22
10	A	1556	1476	3.07
11	A	1549	1470	5.53
12	A	1540	1461	4.06
13	A	1528	1449	5.60
14	A	1525	1447	0.63
15	A	1463	1388	2.39
16	A	1458	1383	1.27
17	A	1447	1372	0.31
18	A	1349	1280	9.02
19	A	1304	1237	0.05
20	A	1211	1149	0.43
21	A	1160	1100	0.16
22	A	1104	1048	0.76
23	A	1052	998	0.16
24	A	1010	958	2.59
25	A	1001	950	2.68
26	A	867	822	0.23
27	A	788	747	1.36
28	A	435	412	1.22
29	A	423	402	18.33
30	A	266	253	1.21
31	A	244	232	0.04
32	A	125	118	0.04
33	A	67	64	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.982	-0.044	-0.075
H2	2.064	-0.827	-0.838
H3	2.671	0.762	-0.341
H4	2.352	-0.487	0.864
C5	0.579	0.445	0.051
H6	0.414	1.463	0.394
C7	-0.572	-0.506	0.105
H8	-0.576	-1.042	1.071
H9	-0.433	-1.290	-0.653
C10	-1.931	0.169	-0.092
H11	-2.103	0.931	0.675
H12	-1.985	0.661	-1.068
H13	-2.748	-0.556	-0.032

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.0963	1.0935	1.1026	1.4915	2.2253	2.6012	2.9750	2.7777	3.9191	4.2661	4.1492	4.7574
H2	1.0963		1.7723	1.7600	2.1486	3.0803	2.8180	3.2652	2.5464	4.1850	4.7692	4.3199	4.8867
H3	1.0935	1.7723		1.7644	2.1524	2.4754	3.5104	3.9737	3.7339	4.6472	4.8839	4.7135	5.5854
H4	1.1026	1.7600	1.7644		2.1627	2.7898	3.0213	2.9877	3.2717	4.4380	4.6794	4.8847	5.1788
C5	1.4915	2.1486	2.1524	2.1627		1.0870	1.4936	2.1412	2.1279	2.5291	2.7957	2.8049	3.4746
H6	2.2253	3.0803	2.4754	2.7898	1.0870		2.2210	2.7774	3.0645	2.7222	2.5878	2.9210	3.7753
C7	2.6012	2.8180	3.5104	3.0213	1.4936	2.2210		1.1048	1.0988	1.5307	2.1757	2.1753	2.1808
H8	2.9750	3.2652	3.9737	2.9877	2.1412	2.7774	1.1048		1.7472	2.1578	2.5259	3.0750	2.4837
H9	2.7777	2.5464	3.7339	3.2717	2.1279	3.0645	1.0988	1.7472		2.1652	3.0793	2.5268	2.5066
C10	3.9191	4.1850	4.6472	4.4380	2.5291	2.7222	1.5307	2.1578	2.1652		1.0943	1.0934	1.0934
H11	4.2661	4.7692	4.8839	4.6794	2.7957	2.5878	2.1757	2.5259	3.0793	1.0943		1.7669	1.7676
H12	4.1492	4.3199	4.7135	4.8847	2.8049	2.9210	2.1753	3.0750	2.5268	1.0934	1.7669		1.7704
H13	4.7574	4.8867	5.5854	5.1788	3.4746	3.7753	2.1808	2.4837	2.5066	1.0934	1.7676	1.7704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.472	C1	C5	C7	121.242
H2	C1	H3	108.065	H2	C1	H4	106.335
H2	C1	C5	111.336	H3	C1	H4	106.912
H3	C1	C5	111.816	H4	C1	C5	112.083
C5	C7	H8	110.085	C5	C7	H9	109.387
C5	C7	C10	113.486	H6	C5	C7	117.926
C7	C10	H11	110.864	C7	C10	H12	110.878
C7	C10	H13	111.323	H8	C7	H9	104.913
H8	C7	C10	108.847	H9	C7	C10	109.770
H11	C10	H12	107.735	H11	C10	H13	107.792
H12	C10	H13	108.103

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

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for CH3CHCH2CH3 (2-Butyl radical)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

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