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	hartrees
Energy at 0K	-157.293692
Energy at 298.15K
HF Energy	-156.684929
Nuclear repulsion energy	122.226851

Atom	x (Å)	y (Å)	z (Å)
C1	-1.981	-0.049	-0.069
C2	-0.576	0.454	0.032
C3	0.571	-0.506	0.102
C4	1.930	0.167	-0.087
H5	-2.672	0.751	-0.330
H6	-2.063	-0.830	-0.825
H7	-2.323	-0.483	0.877
H8	-0.417	1.459	0.403
H9	0.435	-1.283	-0.655
H10	0.559	-1.029	1.067
H11	2.097	0.923	0.680
H12	2.740	-0.559	-0.025
H13	1.985	0.656	-1.058

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4950	2.5978	3.9167	1.0887	1.0909	1.0958	2.2229	2.7754	2.9502	4.2581	4.7481	4.1478
C2	1.4950		1.4970	2.5254	2.1477	2.1431	2.1548	1.0833	2.1239	2.1355	2.7902	3.4675	2.7911
C3	2.5978	1.4970		1.5282	3.5047	2.8107	2.9961	2.2192	1.0935	1.0982	2.1688	2.1733	2.1673
C4	3.9167	2.5254	1.5282		4.6455	4.1809	4.4092	2.7233	2.1587	2.1546	1.0897	1.0890	1.0889
H5	1.0887	2.1477	3.5047	4.6455		1.7655	1.7609	2.4751	3.7279	3.9450	4.8779	5.5765	4.7150
H6	1.0909	2.1431	2.8107	4.1809	1.7655		1.7570	3.0754	2.5440	3.2396	4.7582	4.8760	4.3186
H7	1.0958	2.1548	2.9961	4.4092	1.7609	1.7570		2.7622	3.2549	2.9399	4.6425	5.1432	4.8585
H8	2.2229	1.0833	2.2192	2.7233	2.4751	3.0754	2.7622		3.0599	2.7541	2.5849	3.7705	2.9235
H9	2.7754	2.1239	1.0935	2.1587	3.7279	2.5440	3.2549	3.0599		1.7450	3.0676	2.4966	2.5158
H10	2.9502	2.1355	1.0982	2.1546	3.9450	3.2396	2.9399	2.7541	1.7450		2.5153	2.4838	3.0648
H11	4.2581	2.7902	2.1688	1.0897	4.8779	4.7582	4.6425	2.5849	3.0676	2.5153		1.7623	1.7615
H12	4.7481	3.4675	2.1733	1.0890	5.5765	4.8760	5.1432	3.7705	2.4966	2.4838	1.7623		1.7644
H13	4.1478	2.7911	2.1673	1.0889	4.7150	4.3186	4.8585	2.9235	2.5158	3.0648	1.7615	1.7644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	35.946	C1	C5	C7	36.422
H2	C1	H3	29.765	H2	C1	H4	17.022
H2	C1	C5	111.484	H3	C1	H4	13.899
H3	C1	C5	140.248	H4	C1	C5	126.349
C5	C7	H8	61.751	C5	C7	H9	91.010
C5	C7	C10	111.649	H6	C5	C7	59.768
C7	C10	H11	116.433	C7	C10	H12	142.848
C7	C10	H13	108.004	H8	C7	H9	60.475
H8	C7	C10	57.661	H9	C7	C10	32.213
H11	C10	H12	41.277	H11	C10	H13	35.081
H12	C10	H13	35.146

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

using model chemistry: MP3/6-31+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: MP3/6-31+G**

States and conformations

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