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	hartrees
Energy at 0K	-157.270497
Energy at 298.15K	-157.279175
HF Energy	-156.686933
Nuclear repulsion energy	122.468720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3259	3061	27.32
2	A	3218	3023	27.99
3	A	3213	3018	24.01
4	A	3212	3017	26.08
5	A	3155	2963	23.21
6	A	3124	2934	22.52
7	A	3119	2929	28.61
8	A	3066	2880	35.50
9	A	3043	2858	36.50
10	A	1551	1457	4.01
11	A	1546	1452	7.59
12	A	1537	1443	6.83
13	A	1523	1431	7.59
14	A	1520	1428	0.95
15	A	1471	1381	3.20
16	A	1457	1369	4.24
17	A	1446	1358	0.47
18	A	1351	1269	5.28
19	A	1303	1224	0.31
20	A	1220	1146	0.27
21	A	1174	1102	0.22
22	A	1110	1042	1.15
23	A	1068	1003	0.47
24	A	1013	951	2.03
25	A	998	937	1.52
26	A	877	824	0.17
27	A	792	744	0.78
28	A	445	418	19.27
29	A	437	410	8.02
30	A	268	252	1.61
31	A	247	232	0.07
32	A	140	132	0.07
33	A	72	68	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.974	-0.049	-0.073
H2	2.057	-0.802	-0.857
H3	2.675	0.753	-0.295
H4	2.306	-0.525	0.858
C5	0.576	0.454	0.038
H6	0.415	1.460	0.404
C7	-0.567	-0.501	0.106
H8	-0.558	-1.021	1.074
H9	-0.425	-1.284	-0.645
C10	-1.926	0.164	-0.091
H11	-2.092	0.931	0.665
H12	-1.984	0.638	-1.069
H13	-2.735	-0.561	-0.016

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.0909	1.0882	1.0966	1.4901	2.2213	2.5871	2.9451	2.7584	3.9056	4.2468	4.1386	4.7366
H2	1.0909		1.7656	1.7548	2.1386	3.0668	2.8111	3.2584	2.5371	4.1693	4.7470	4.2950	4.8706
H3	1.0882	1.7656		1.7603	2.1465	2.4689	3.4993	3.9344	3.7259	4.6430	4.8660	4.7240	5.5740
H4	1.0966	1.7548	1.7603		2.1508	2.7788	2.9702	2.9154	3.2086	4.3914	4.6367	4.8444	5.1161
C5	1.4901	2.1386	2.1465	2.1508		1.0828	1.4911	2.1301	2.1186	2.5216	2.7816	2.7945	3.4630
H6	2.2213	3.0668	2.4689	2.7788	1.0828		2.2141	2.7487	3.0559	2.7216	2.5759	2.9330	3.7665
C7	2.5871	2.8111	3.4993	2.9702	1.4911	2.2141		1.0994	1.0937	1.5255	2.1654	2.1645	2.1717
H8	2.9451	3.2584	3.9344	2.9154	2.1301	2.7487	1.0994		1.7444	2.1521	2.5158	3.0624	2.4771
H9	2.7584	2.5371	3.7259	3.2086	2.1186	3.0559	1.0937	1.7444		2.1577	3.0659	2.5105	2.5001
C10	3.9056	4.1693	4.6430	4.3914	2.5216	2.7216	1.5255	2.1521	2.1577		1.0895	1.0888	1.0889
H11	4.2468	4.7470	4.8660	4.6367	2.7816	2.5759	2.1654	2.5158	3.0659	1.0895		1.7621	1.7619
H12	4.1386	4.2950	4.7240	4.8444	2.7945	2.9330	2.1645	3.0624	2.5105	1.0888	1.7621		1.7639
H13	4.7366	4.8706	5.5740	5.1161	3.4630	3.7665	2.1717	2.4771	2.5001	1.0889	1.7619	1.7639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.533	C1	C5	C7	120.412
H2	C1	H3	108.235	H2	C1	H4	106.684
H2	C1	C5	110.963	H3	C1	H4	107.357
H3	C1	C5	111.772	H4	C1	C5	111.599
C5	C7	H8	109.706	C5	C7	H9	109.132
C5	C7	C10	113.414	H6	C5	C7	117.810
C7	C10	H11	110.693	C7	C10	H12	110.663
C7	C10	H13	111.236	H8	C7	H9	105.387
H8	C7	C10	109.062	H9	C7	C10	109.830
H11	C10	H12	107.985	H11	C10	H13	107.957
H12	C10	H13	108.186

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

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**

States and conformations

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