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	hartrees
Energy at 0K	-194.659794
Energy at 298.15K
HF Energy	-193.968469
Nuclear repulsion energy	155.309933

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.676
C2	0.000	1.241	-0.173
C3	0.000	-1.241	-0.173
C4	0.987	2.150	-0.186
C5	-0.987	-2.150	-0.186
H6	-0.882	-0.011	1.324
H7	0.882	0.011	1.324
H8	-0.859	1.377	-0.823
H9	0.859	-1.377	-0.823
H10	0.945	3.020	-0.826
H11	-0.945	-3.020	-0.826
H12	1.859	2.041	0.448
H13	-1.859	-2.041	0.448

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5038	1.5038	2.5176	2.5176	1.0941	1.0941	2.2099	2.2099	3.5029	3.5029	2.7698	2.7698
C2	1.5038		2.4826	1.3416	3.5318	2.1415	2.1284	1.0863	2.8316	2.1175	4.4136	2.1165	3.8225
C3	1.5038	2.4826		3.5318	1.3416	2.1284	2.1415	2.8316	1.0863	4.4136	2.1175	3.8225	2.1165
C4	2.5176	1.3416	3.5318		4.7310	3.2313	2.6196	2.1007	3.5862	1.0813	5.5561	1.0831	5.1049
C5	2.5176	3.5318	1.3416	4.7310		2.6196	3.2313	3.5862	2.1007	5.5561	1.0813	5.1049	1.0831
H6	1.0941	2.1415	2.1284	3.2313	2.6196		1.7639	2.5570	3.0834	4.1409	3.6984	3.5340	2.4167
H7	1.0941	2.1284	2.1415	2.6196	3.2313	1.7639		3.0834	2.5570	3.6984	4.1409	2.4167	3.5340
H8	2.2099	1.0863	2.8316	2.1007	3.5862	2.5570	3.0834		3.2463	2.4403	4.3981	3.0732	3.7810
H9	2.2099	2.8316	1.0863	3.5862	2.1007	3.0834	2.5570	3.2463		4.3981	2.4403	3.7810	3.0732
H10	3.5029	2.1175	4.4136	1.0813	5.5561	4.1409	3.6984	2.4403	4.3981		6.3291	1.8484	5.9242
H11	3.5029	4.4136	2.1175	5.5561	1.0813	3.6984	4.1409	4.3981	2.4403	6.3291		5.9242	1.8484
H12	2.7698	2.1165	3.8225	1.0831	5.1049	3.5340	2.4167	3.0732	3.7810	1.8484	5.9242		5.5208
H13	2.7698	3.8225	2.1165	5.1049	1.0831	2.4167	3.5340	3.7810	3.0732	5.9242	1.8484	5.5208

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.356	C1	C2	H8	116.187
C1	C3	C5	124.356	C1	C3	H9	116.187
C2	C1	C3	111.266	C2	C1	H6	110.033
C2	C1	H7	109.004	C2	C4	H10	121.471
C2	C4	H12	121.228	C3	C1	H6	109.004
C3	C1	H7	110.033	C3	C5	H11	121.471
C3	C5	H13	121.228	C4	C2	H8	119.446
C5	C3	H9	119.446	H6	C1	H7	107.422
H10	C4	H12	117.301	H11	C5	H13	117.301

All results from a given calculation for C₅H₈ (1,4-Pentadiene)

using model chemistry: MP2/6-31+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 C5H8 (1,4-Pentadiene)

using model chemistry: MP2/6-31+G**

States and conformations

All results from a given calculation for C₅H₈ (1,4-Pentadiene)