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	hartrees
Energy at 0K	-156.275934
Energy at 298.15K
HF Energy	-155.562668
Nuclear repulsion energy	109.080684

Atom	x (Å)	y (Å)	z (Å)
C1	1.368	-1.408	0.000
C2	0.149	-0.746	0.000
C3	0.000	0.634	0.000
C4	-1.324	1.333	0.000
H5	2.301	-0.856	0.000
H6	1.421	-2.488	0.000
H7	-0.758	-1.347	0.000
H8	0.896	1.248	0.000
H9	-2.148	0.616	0.000
H10	-1.434	1.977	0.878
H11	-1.434	1.977	-0.878

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
C1		1.3877	2.4580	3.8418	1.0836	1.0815	2.1265	2.6980	4.0567	4.4816	4.4816
C2	1.3877		1.3876	2.5472	2.1547	2.1577	1.0876	2.1296	2.6697	3.2697	3.2697
C3	2.4580	1.3876		1.4971	2.7409	3.4304	2.1208	1.0868	2.1476	2.1525	2.1525
C4	3.8418	2.5472	1.4971		4.2341	4.7048	2.7388	2.2221	1.0915	1.0949	1.0949
H5	1.0836	2.1547	2.7409	4.2341		1.8541	3.0972	2.5298	4.6854	4.7695	4.7695
H6	1.0815	2.1577	3.4304	4.7048	1.8541		2.4594	3.7733	4.7299	5.3726	5.3726
H7	2.1265	1.0876	2.1208	2.7388	3.0972	2.4594		3.0776	2.4054	3.5041	3.5041
H8	2.6980	2.1296	1.0868	2.2221	2.5298	3.7733	3.0776		3.1089	2.5953	2.5953
H9	4.0567	2.6697	2.1476	1.0915	4.6854	4.7299	2.4054	3.1089		1.7697	1.7697
H10	4.4816	3.2697	2.1525	1.0949	4.7695	5.3726	3.5041	2.5953	1.7697		1.7565
H11	4.4816	3.2697	2.1525	1.0949	4.7695	5.3726	3.5041	2.5953	1.7697	1.7565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.665	C1	C2	H7	117.922
C2	C1	H5	120.860	C2	C1	H6	121.319
C2	C3	C4	123.972	C2	C3	H8	118.275
C3	C2	H7	117.413	C3	C4	H9	111.155
C3	C4	H10	111.340	C3	C4	H11	111.340
C4	C3	H8	117.753	H5	C1	H6	117.821
H9	C4	H10	108.074	H9	C4	H11	108.074
H10	C4	H11	106.666

All results from a given calculation for CH₃CHCHCH₂ (methylallyl radical)

using model chemistry: CCSD(T)/cc-pVTZ

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 CH3CHCHCH2 (methylallyl radical)

using model chemistry: CCSD(T)/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHCHCH₂ (methylallyl radical)