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	hartrees
Energy at 0K	-233.969199
Energy at 298.15K	-233.978828
HF Energy	-233.009037
Nuclear repulsion energy	210.411593

Atom	x (Å)	y (Å)	z (Å)
C1	-0.429	0.646	-0.317
C2	0.429	-0.646	-0.317
C3	0.429	1.892	-0.354
C4	-0.429	-1.892	-0.354
C5	0.476	2.821	0.632
C6	-0.476	-2.821	0.632
H7	-1.099	0.628	-1.201
H8	-1.073	0.658	0.583
H9	1.099	-0.628	-1.201
H10	1.073	-0.658	0.583
H11	1.066	2.024	-1.242
H12	-1.066	-2.024	-1.242
H13	1.129	3.699	0.560
H14	-0.143	2.724	1.534
H15	-1.129	-3.699	0.560
H16	0.143	-2.724	1.534

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5509	1.5131	2.5382	2.5400	3.5950	1.1093	1.1071	2.1770	2.1833	2.2337	2.8965	3.5378	2.7973	4.4875	3.8869
C2	1.5509		2.5382	1.5131	3.5950	2.5400	2.1770	2.1833	1.1093	1.1071	2.8965	2.2337	4.4875	3.8869	3.5378	2.7973
C3	1.5131	2.5382		3.8798	1.3554	4.8993	2.1566	2.1579	2.7417	2.7917	1.1015	4.2846	2.1424	2.1401	5.8752	4.9949
C4	2.5382	1.5131	3.8798		4.8993	1.3554	2.7417	2.7917	2.1566	2.1579	4.2846	1.1015	5.8752	4.9949	2.1424	2.1401
C5	2.5400	3.5950	1.3554	4.8993		5.7221	3.2637	2.6615	3.9552	3.5301	2.1205	5.4190	1.0959	1.0980	6.7151	5.6278
C6	3.5950	2.5400	4.8993	1.3554	5.7221		3.9552	3.5301	3.2637	2.6615	5.4190	2.1205	6.7151	5.6278	1.0959	1.0980
H7	1.1093	2.1770	2.1566	2.7417	3.2637	3.9552		1.7843	2.5321	3.0912	2.5767	2.6523	4.1828	3.5756	4.6716	4.5005
H8	1.1071	2.1833	2.1579	2.7917	2.6615	3.5301	1.7843		3.0912	2.5176	3.1264	3.2439	3.7546	2.4573	4.3572	3.7173
H9	2.1770	1.1093	2.7417	2.1566	3.9552	3.2637	2.5321	3.0912		1.7843	2.6523	2.5767	4.6716	4.5005	4.1828	3.5756
H10	2.1833	1.1071	2.7917	2.1579	3.5301	2.6615	3.0912	2.5176	1.7843		3.2439	3.1264	4.3572	3.7173	3.7546	2.4573
H11	2.2337	2.8965	1.1015	4.2846	2.1205	5.4190	2.5767	3.1264	2.6523	3.2439		4.5748	2.4616	3.1075	6.3887	5.5766
H12	2.8965	2.2337	4.2846	1.1015	5.4190	2.1205	2.6523	3.2439	2.5767	3.1264	4.5748		6.3887	5.5766	2.4616	3.1075
H13	3.5378	4.4875	2.1424	5.8752	1.0959	6.7151	4.1828	3.7546	4.6716	4.3572	2.4616	6.3887		1.8745	7.7345	6.5706
H14	2.7973	3.8869	2.1401	4.9949	1.0980	5.6278	3.5756	2.4573	4.5005	3.7173	3.1075	5.5766	1.8745		6.5706	5.4553
H15	4.4875	3.5378	5.8752	2.1424	6.7151	1.0959	4.6716	4.3572	4.1828	3.7546	6.3887	2.4616	7.7345	6.5706		1.8745
H16	3.8869	2.7973	4.9949	2.1401	5.6278	1.0980	4.5005	3.7173	3.5756	2.4573	5.5766	3.1075	6.5706	5.4553	1.8745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.863	C1	C2	H9	108.708
C1	C2	H10	109.320	C1	C3	C5	124.533
C1	C3	H11	116.485	C2	C1	C3	111.863
C2	C1	H7	108.708	C2	C1	H8	109.320
C2	C4	C6	124.533	C2	C4	H12	116.485
C3	C1	H7	109.683	C3	C1	H8	109.921
C3	C5	H13	121.495	C3	C5	H14	121.109
C4	C2	H9	109.683	C4	C2	H10	109.921
C4	C6	H15	121.495	C4	C6	H16	121.109
C5	C3	H11	118.970	C6	C4	H12	118.970
H7	C1	H8	107.226	H9	C2	H10	107.226
H13	C5	H14	117.396	H15	C6	H16	117.396

All results from a given calculation for C₆H₁₀ (1,5-Hexadiene)

using model chemistry: MP4/aug-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 C6H10 (1,5-Hexadiene)

using model chemistry: MP4/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₀ (1,5-Hexadiene)