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	hartrees
Energy at 0K	-157.236739
Energy at 298.15K
HF Energy	-156.682244
Nuclear repulsion energy	121.571335

Atom	x (Å)	y (Å)	z (Å)
C1	1.985	-0.048	-0.066
H2	2.075	-0.844	-0.826
H3	2.694	0.756	-0.322
H4	2.322	-0.489	0.896
C5	0.577	0.457	0.024
H6	0.410	1.477	0.392
C7	-0.570	-0.506	0.097
H8	-0.552	-1.039	1.074
H9	-0.433	-1.297	-0.666
C10	-1.935	0.165	-0.083
H11	-2.099	0.930	0.695
H12	-1.998	0.664	-1.064
H13	-2.757	-0.566	-0.016

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1045	1.1019	1.1104	1.4979	2.2388	2.6005	2.9520	2.7868	3.9255	4.2672	4.1671	4.7700
H2	1.1045		1.7876	1.7753	2.1580	3.1047	2.8215	3.2477	2.5534	4.2010	4.7831	4.3493	4.9068
H3	1.1019	1.7876		1.7801	2.1659	2.4994	3.5246	3.9629	3.7565	4.6729	4.9027	4.7515	5.6174
H4	1.1104	1.7753	1.7801		2.1679	2.7882	3.0006	2.9316	3.2687	4.4171	4.6476	4.8822	5.1609
C5	1.4979	2.1580	2.1659	2.1679		1.0971	1.4995	2.1480	2.1383	2.5313	2.7990	2.8033	3.4876
H6	2.2388	3.1047	2.4994	2.7882	1.0971		2.2316	2.7782	3.0861	2.7287	2.5855	2.9293	3.7909
C7	2.6005	2.8215	3.5246	3.0006	1.4995	2.2316		1.1130	1.1074	1.5319	2.1813	2.1812	2.1905
H8	2.9520	3.2477	3.9629	2.9316	2.1480	2.7782	1.1130		1.7634	2.1686	2.5328	3.0928	2.5048
H9	2.7868	2.5534	3.7565	3.2687	2.1383	3.0861	1.1074	1.7634		2.1757	3.0964	2.5403	2.5211
C10	3.9255	4.2010	4.6729	4.4171	2.5313	2.7287	1.5319	2.1686	2.1757		1.1034	1.1027	1.1023
H11	4.2672	4.7831	4.9027	4.6476	2.7990	2.5855	2.1813	2.5328	3.0964	1.1034		1.7822	1.7829
H12	4.1671	4.3493	4.7515	4.8822	2.8033	2.9293	2.1812	3.0928	2.5403	1.1027	1.7822		1.7859
H13	4.7700	4.9068	5.6174	5.1609	3.4876	3.7909	2.1905	2.5048	2.5211	1.1023	1.7829	1.7859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.437	C1	C5	C7	120.362
H2	C1	H3	108.227	H2	C1	H4	106.551
H2	C1	C5	111.140	H3	C1	H4	107.151
H3	C1	C5	111.941	H4	C1	C5	111.575
C5	C7	H8	109.721	C5	C7	H9	109.290
C5	C7	C10	113.232	H6	C5	C7	117.667
C7	C10	H11	110.685	C7	C10	H12	110.719
C7	C10	H13	111.483	H8	C7	H9	105.153
H8	C7	C10	109.127	H9	C7	C10	110.004
H11	C10	H12	107.770	H11	C10	H13	107.866
H12	C10	H13	108.180

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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

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