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	hartrees
Energy at 0K	-194.680244
Energy at 298.15K
HF Energy	-193.946269
Nuclear repulsion energy	156.798129

Atom	x (Å)	y (Å)	z (Å)
C1	-1.400	0.455	0.000
C2	-1.451	-1.069	0.000
C3	0.000	1.023	0.000
C4	1.105	0.314	0.000
C5	2.211	-0.395	0.000
H6	-1.931	0.843	0.872
H7	-1.931	0.843	-0.872
H8	-0.953	-1.473	-0.879
H9	-2.482	-1.415	0.000
H10	-0.953	-1.473	0.879
H11	0.082	2.105	0.000
H12	2.688	-0.696	-0.923
H13	2.688	-0.696	0.923

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5241	1.5110	2.5096	3.7097	1.0928	1.0928	2.1659	2.1607	2.1659	2.2184	4.3458	4.3458
C2	1.5241		2.5451	2.9057	3.7228	2.1558	2.1558	1.0887	1.0886	1.0887	3.5243	4.2561	4.2561
C3	1.5110	2.5451		1.3133	2.6265	2.1266	2.1266	2.8127	3.4795	2.8127	1.0853	3.3210	3.3210
C4	2.5096	2.9057	1.3133		1.3132	3.2035	3.2035	2.8639	3.9827	2.8639	2.0628	2.0915	2.0915
C5	3.7097	3.7228	2.6265	1.3132		4.4104	4.4104	3.4559	4.8029	3.4559	3.2834	1.0812	1.0812
H6	1.0928	2.1558	2.1266	3.2035	4.4104		1.7449	3.0650	2.4834	2.5149	2.5312	5.1889	4.8688
H7	1.0928	2.1558	2.1266	3.2035	4.4104	1.7449		2.5149	2.4834	3.0650	2.5312	4.8688	5.1889
H8	2.1659	1.0887	2.8127	2.8639	3.4559	3.0650	2.5149		1.7655	1.7589	3.8274	3.7225	4.1355
H9	2.1607	1.0886	3.4795	3.9827	4.8029	2.4834	2.4834	1.7655		1.7655	4.3556	5.3007	5.3007
H10	2.1659	1.0887	2.8127	2.8639	3.4559	2.5149	3.0650	1.7589	1.7655		3.8274	4.1355	3.7225
H11	2.2184	3.5243	1.0853	2.0628	3.2834	2.5312	2.5312	3.8274	4.3556	3.8274		3.9350	3.9350
H12	4.3458	4.2561	3.3210	2.0915	1.0812	5.1889	4.8688	3.7225	5.3007	4.1355	3.9350		1.8451
H13	4.3458	4.2561	3.3210	2.0915	1.0812	4.8688	5.1889	4.1355	5.3007	3.7225	3.9350	1.8451

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	110.886	C1	C2	H9	110.473
C1	C2	H10	110.886	C1	C3	C4	125.240
C1	C3	H11	116.437	C2	C1	C3	113.974
C2	C1	H6	109.844	C2	C1	H7	109.844
C3	C1	H6	108.451	C3	C1	H7	108.451
C3	C4	C5	179.988	C4	C3	H11	118.323
C4	C5	H12	121.432	C4	C5	H13	121.432
H6	C1	H7	105.954	H8	C2	H9	108.365
H8	C2	H10	107.764	H9	C2	H10	108.365
H12	C5	H13	117.135

All results from a given calculation for C₅H₈ (1,2-Pentadiene)

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 C5H8 (1,2-Pentadiene)

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

States and conformations

All results from a given calculation for C₅H₈ (1,2-Pentadiene)