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	hartrees
Energy at 0K	-27.430602
Energy at 298.15K	-27.439168
HF Energy	-27.090174
Nuclear repulsion energy	69.582157

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3115	3040	53.45
2	A	3072	2998	51.36
3	A	3067	2993	27.94
4	A	3066	2993	55.83
5	A	3011	2939	44.87
6	A	2986	2914	28.78
7	A	2964	2893	39.52
8	A	2921	2851	56.53
9	A	2909	2839	47.55
10	A	1533	1496	4.13
11	A	1529	1492	6.79
12	A	1523	1486	6.04
13	A	1512	1476	1.11
14	A	1500	1464	8.44
15	A	1455	1420	6.26
16	A	1446	1412	2.73
17	A	1425	1391	0.62
18	A	1346	1313	5.90
19	A	1276	1246	0.22
20	A	1201	1173	0.31
21	A	1144	1117	0.08
22	A	1096	1070	1.24
23	A	1025	1000	0.04
24	A	999	975	1.31
25	A	989	965	3.44
26	A	841	821	0.12
27	A	784	765	0.93
28	A	443	433	27.69
29	A	422	412	0.20
30	A	260	254	1.02
31	A	219	214	0.03
32	A	123	120	0.10
33	A	64	62	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	2.025	-0.048	-0.082
H2	2.094	-0.812	-0.878
H3	2.718	0.772	-0.329
H4	2.388	-0.523	0.855
C5	0.590	0.459	0.057
H6	0.429	1.478	0.432
C7	-0.586	-0.520	0.117
H8	-0.594	-1.048	1.097
H9	-0.439	-1.302	-0.653
C10	-1.971	0.174	-0.101
H11	-2.151	0.941	0.673
H12	-2.002	0.664	-1.089
H13	-2.792	-0.562	-0.054

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1054	1.1024	1.1109	1.5291	2.2679	2.6607	3.0419	2.8232	4.0029	4.3575	4.2125	4.8444
H2	1.1054		1.7893	1.7817	2.1800	3.1196	2.8732	3.3444	2.5892	4.2544	4.8469	4.3589	4.9606
H3	1.1024	1.7893		1.7856	2.1857	2.5139	3.5756	4.0402	3.7916	4.7331	4.9739	4.7825	5.6759
H4	1.1109	1.7817	1.7856		2.1991	2.8323	3.0642	3.0385	3.2977	4.5174	4.7727	4.9464	5.2592
C5	1.5291	2.1800	2.1857	2.1991		1.0972	1.5312	2.1811	2.1601	2.5819	2.8499	2.8416	3.5342
H6	2.2679	3.1196	2.5139	2.8323	1.0972		2.2624	2.8051	3.1079	2.7828	2.6457	2.9808	3.8430
C7	2.6607	2.8732	3.5756	3.0642	1.5312	2.2624		1.1132	1.1079	1.5651	2.2116	2.2056	2.2129
H8	3.0419	3.3444	4.0402	3.0385	2.1811	2.8051	1.1132		1.7757	2.1967	2.5605	3.1135	2.5274
H9	2.8232	2.5892	3.7916	3.2977	2.1601	3.1079	1.1079	1.7757		2.1985	3.1177	2.5499	2.5382
C10	4.0029	4.2544	4.7331	4.5174	2.5819	2.7828	1.5651	2.1967	2.1985		1.1041	1.1032	1.1035
H11	4.3575	4.8469	4.9739	4.7727	2.8499	2.6457	2.2116	2.5605	3.1177	1.1041		1.7898	1.7882
H12	4.2125	4.3589	4.7825	4.9464	2.8416	2.9808	2.2056	3.1135	2.5499	1.1032	1.7898		1.7888
H13	4.8444	4.9606	5.6759	5.2592	3.5342	3.8430	2.2129	2.5274	2.5382	1.1035	1.7882	1.7888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.510	C1	C5	C7	120.790
H2	C1	H3	108.284	H2	C1	H4	107.016
H2	C1	C5	110.655	H3	C1	H4	107.565
H3	C1	C5	111.287	H4	C1	C5	111.846
C5	C7	H8	110.133	C5	C7	H9	108.809
C5	C7	C10	112.991	H6	C5	C7	117.861
C7	C10	H11	110.716	C7	C10	H12	110.301
C7	C10	H13	110.861	H8	C7	H9	106.159
H8	C7	C10	109.043	H9	C7	C10	109.475
H11	C10	H12	108.359	H11	C10	H13	108.199
H12	C10	H13	108.318

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

using model chemistry: MP2/CEP-121G

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/CEP-121G

States and conformations

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