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	hartrees
Energy at 0K	-156.205120
Energy at 298.15K	-156.213724
HF Energy	-155.803032
Nuclear repulsion energy	120.638935

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	3038	25.99
2	A	3093	2998	30.05
3	A	3086	2991	31.10
4	A	3078	2983	21.05
5	A	3032	2938	26.55
6	A	3024	2931	21.86
7	A	3014	2921	13.99
8	A	2963	2871	30.88
9	A	2949	2858	23.17
10	A	1581	1532	3.11
11	A	1577	1528	5.68
12	A	1572	1523	4.64
13	A	1559	1511	6.31
14	A	1555	1507	1.06
15	A	1474	1429	0.34
16	A	1472	1427	7.16
17	A	1421	1377	1.20
18	A	1367	1325	4.41
19	A	1327	1286	0.00
20	A	1207	1169	0.62
21	A	1129	1094	0.62
22	A	1100	1066	0.21
23	A	1040	1008	3.51
24	A	1030	998	3.01
25	A	975	945	0.99
26	A	835	809	0.32
27	A	798	773	1.60
28	A	433	419	1.96
29	A	418	405	19.28
30	A	268	259	1.58
31	A	239	231	0.05
32	A	129	125	0.03
33	A	70	68	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	2.008	-0.047	-0.079
H2	2.072	-0.818	-0.864
H3	2.697	0.769	-0.337
H4	2.366	-0.506	0.863
C5	0.582	0.458	0.053
H6	0.416	1.473	0.421
C7	-0.577	-0.521	0.113
H8	-0.584	-1.046	1.089
H9	-0.434	-1.298	-0.658
C10	-1.956	0.174	-0.098
H11	-2.121	0.937	0.677
H12	-1.985	0.665	-1.081
H13	-2.775	-0.558	-0.046

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1020	1.0996	1.1069	1.5181	2.2567	2.6345	3.0127	2.8034	3.9698	4.3112	4.1777	4.8097
H2	1.1020		1.7858	1.7789	2.1654	3.1050	2.8390	3.3042	2.5598	4.2186	4.7997	4.3254	4.9223
H3	1.0996	1.7858		1.7819	2.1731	2.5045	3.5477	4.0116	3.7656	4.6973	4.9267	4.7422	5.6383
H4	1.1069	1.7789	1.7819		2.1828	2.8123	3.0364	3.0068	3.2826	4.4788	4.7165	4.9067	5.2202
C5	1.5181	2.1654	2.1731	2.1828		1.0921	1.5181	2.1666	2.1493	2.5585	2.8154	2.8141	3.5088
H6	2.2567	3.1050	2.5045	2.8123	1.0921		2.2482	2.7910	3.0920	2.7538	2.6058	2.9451	3.8111
C7	2.6345	2.8390	3.5477	3.0364	1.5181	2.2482		1.1082	1.1036	1.5585	2.1970	2.1942	2.2039
H8	3.0127	3.3042	4.0116	3.0068	2.1666	2.7910	1.1082		1.7706	2.1863	2.5427	3.0983	2.5152
H9	2.8034	2.5598	3.7656	3.2826	2.1493	3.0920	1.1036	1.7706		2.1897	3.1016	2.5372	2.5298
C10	3.9698	4.2186	4.6973	4.4788	2.5585	2.7538	1.5585	2.1863	2.1897		1.1001	1.0991	1.0996
H11	4.3112	4.7997	4.9267	4.7165	2.8154	2.6058	2.1970	2.5427	3.1016	1.1001		1.7839	1.7847
H12	4.1777	4.3254	4.7422	4.9067	2.8141	2.9451	2.1942	3.0983	2.5372	1.0991	1.7839		1.7864
H13	4.8097	4.9223	5.6383	5.2202	3.5088	3.8111	2.2039	2.5152	2.5298	1.0996	1.7847	1.7864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.768	C1	C5	C7	120.386
H2	C1	H3	108.416	H2	C1	H4	107.286
H2	C1	C5	110.471	H3	C1	H4	107.723
H3	C1	C5	111.232	H4	C1	C5	111.558
C5	C7	H8	110.194	C5	C7	H9	109.105
C5	C7	C10	112.520	H6	C5	C7	118.003
C7	C10	H11	110.271	C7	C10	H12	110.107
C7	C10	H13	110.841	H8	C7	H9	106.362
H8	C7	C10	108.974	H9	C7	C10	109.497
H11	C10	H12	108.422	H11	C10	H13	108.457
H12	C10	H13	108.679

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

using model chemistry: QCISD/3-21G

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: QCISD/3-21G

States and conformations

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