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	hartrees
Energy at 0K	-157.223125
Energy at 298.15K
Nuclear repulsion energy

Atom	x (Å)	y (Å)	z (Å)
C1	1.985	-0.047	-0.066
H2	2.073	-0.828	-0.834
H3	2.683	0.760	-0.319
H4	2.331	-0.494	0.882
C5	0.578	0.452	0.034
H6	0.411	1.472	0.378
C7	-0.572	-0.507	0.097
H8	-0.559	-1.048	1.061
H9	-0.437	-1.284	-0.672
C10	-1.934	0.168	-0.083
H11	-2.102	0.922	0.696
H12	-1.993	0.670	-1.056
H13	-2.750	-0.563	-0.025

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.0986	1.0961	1.1038	1.4965	2.2324	2.6031	2.9577	2.7868	3.9250	4.2687	4.1621	4.7629
H2	1.0986		1.7764	1.7673	2.1510	3.0859	2.8224	3.2515	2.5571	4.1967	4.7783	4.3394	4.8974
H3	1.0961	1.7764		1.7716	2.1564	2.4808	3.5170	3.9605	3.7464	4.6604	4.8936	4.7346	5.5986
H4	1.1038	1.7673	1.7716		2.1649	2.7937	3.0071	2.9484	3.2717	4.4224	4.6570	4.8795	5.1614
C5	1.4965	2.1510	2.1564	2.1649		1.0900	1.4983	2.1446	2.1311	2.5304	2.7998	2.8011	3.4791
H6	2.2324	3.0859	2.4808	2.7937	1.0900		2.2280	2.7862	3.0694	2.7231	2.5921	2.9127	3.7809
C7	2.6031	2.8224	3.5170	3.0071	1.4983	2.2280		1.1061	1.1012	1.5307	2.1775	2.1759	2.1820
H8	2.9577	3.2515	3.9605	2.9484	2.1446	2.7862	1.1061		1.7535	2.1628	2.5288	3.0807	2.4929
H9	2.7868	2.5571	3.7464	3.2717	2.1311	3.0694	1.1012	1.7535		2.1664	3.0832	2.5269	2.5068
C10	3.9250	4.1967	4.6604	4.4224	2.5304	2.7231	1.5307	2.1628	2.1664		1.0970	1.0962	1.0963
H11	4.2687	4.7783	4.8936	4.6570	2.7998	2.5921	2.1775	2.5288	3.0832	1.0970		1.7728	1.7730
H12	4.1621	4.3394	4.7346	4.8795	2.8011	2.9127	2.1759	3.0807	2.5269	1.0962	1.7728		1.7753
H13	4.7629	4.8974	5.5986	5.1614	3.4791	3.7809	2.1820	2.4929	2.5068	1.0963	1.7730	1.7753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.485	C1	C5	C7	120.736
H2	C1	H3	108.077	H2	C1	H4	106.729
H2	C1	C5	111.039	H3	C1	H4	107.283
H3	C1	C5	111.630	H4	C1	C5	111.844
C5	C7	H8	109.951	C5	C7	H9	109.183
C5	C7	C10	113.314	H6	C5	C7	117.949
C7	C10	H11	110.843	C7	C10	H12	110.763
C7	C10	H13	111.245	H8	C7	H9	105.198
H8	C7	C10	109.159	H9	C7	C10	109.720
H11	C10	H12	107.855	H11	C10	H13	107.869
H12	C10	H13	108.133

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

using model chemistry: CCD/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: CCD/6-31G*

States and conformations

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