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	hartrees
Energy at 0K	-234.130639
Energy at 298.15K
HF Energy	-233.069982
Nuclear repulsion energy	212.775611

Atom	x (Å)	y (Å)	z (Å)
C1	-0.424	0.641	-0.302
C2	0.424	-0.641	-0.302
C3	0.424	1.878	-0.340
C4	-0.424	-1.878	-0.340
C5	0.442	2.814	0.606
C6	-0.442	-2.814	0.606
H7	-1.085	0.624	-1.174
H8	-1.062	0.655	0.584
H9	1.085	-0.624	-1.174
H10	1.062	-0.655	0.584
H11	1.073	1.989	-1.204
H12	-1.073	-1.989	-1.204
H13	1.083	3.682	0.530
H14	-0.187	2.738	1.484
H15	-1.083	-3.682	0.530
H16	0.187	-2.738	1.484

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5362	1.5002	2.5190	2.5097	3.5721	1.0947	1.0921	2.1533	2.1616	2.2070	2.8548	3.4947	2.7649	4.4513	3.8701
C2	1.5362		2.5190	1.5002	3.5721	2.5097	2.1533	2.1616	1.0947	1.0921	2.8548	2.2070	4.4513	3.8701	3.4947	2.7649
C3	1.5002	2.5190		3.8506	1.3308	4.8643	2.1322	2.1347	2.7190	2.7711	1.0865	4.2356	2.1086	2.1071	5.8261	4.9689
C4	2.5190	1.5002	3.8506		4.8643	1.3308	2.7190	2.7711	2.1322	2.1347	4.2356	1.0865	5.8261	4.9689	2.1086	2.1071
C5	2.5097	3.5721	1.3308	4.8643		5.6973	3.2093	2.6316	3.9244	3.5244	2.0868	5.3518	1.0815	1.0834	6.6734	5.6267
C6	3.5721	2.5097	4.8643	1.3308	5.6973		3.9244	3.5244	3.2093	2.6316	5.3518	2.0868	6.6734	5.6267	1.0815	1.0834
H7	1.0947	2.1533	2.1322	2.7190	3.2093	3.9244		1.7582	2.5038	3.0559	2.5538	2.6130	4.1181	3.5132	4.6309	4.4705
H8	1.0921	2.1616	2.1347	2.7711	2.6316	3.5244	1.7582		3.0559	2.4964	3.0877	3.1920	3.7105	2.4319	4.3379	3.7261
H9	2.1533	1.0947	2.7190	2.1322	3.9244	3.2093	2.5038	3.0559		1.7582	2.6130	2.5538	4.6309	4.4705	4.1181	3.5132
H10	2.1616	1.0921	2.7711	2.1347	3.5244	2.6316	3.0559	2.4964	1.7582		3.1920	3.0877	4.3379	3.7261	3.7105	2.4319
H11	2.2070	2.8548	1.0865	4.2356	2.0868	5.3518	2.5538	3.0877	2.6130	3.1920		4.5195	2.4238	3.0620	6.3100	5.5095
H12	2.8548	2.2070	4.2356	1.0865	5.3518	2.0868	2.6130	3.1920	2.5538	3.0877	4.5195		6.3100	5.5095	2.4238	3.0620
H13	3.4947	4.4513	2.1086	5.8261	1.0815	6.6734	4.1181	3.7105	4.6309	4.3379	2.4238	6.3100		1.8481	7.6763	6.5520
H14	2.7649	3.8701	2.1071	4.9689	1.0834	5.6267	3.5132	2.4319	4.4705	3.7261	3.0620	5.5095	1.8481		6.5520	5.4882
H15	4.4513	3.4947	5.8261	2.1086	6.6734	1.0815	4.6309	4.3379	4.1181	3.7105	6.3100	2.4238	7.6763	6.5520		1.8481
H16	3.8701	2.7649	4.9689	2.1071	5.6267	1.0834	4.4705	3.7261	3.5132	2.4319	5.5095	3.0620	6.5520	5.4882	1.8481

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.110	C1	C2	H9	108.697
C1	C2	H10	109.495	C1	C3	C5	124.757
C1	C3	H11	116.209	C2	C1	C3	112.110
C2	C1	H7	108.697	C2	C1	H8	109.495
C2	C4	C6	124.757	C2	C4	H12	116.209
C3	C1	H7	109.511	C3	C1	H8	109.865
C3	C5	H13	121.534	C3	C5	H14	121.234
C4	C2	H9	109.511	C4	C2	H10	109.865
C4	C6	H15	121.534	C4	C6	H16	121.234
C5	C3	H11	119.027	C6	C4	H12	119.027
H7	C1	H8	107.024	H9	C2	H10	107.024
H13	C5	H14	117.232	H15	C6	H16	117.232

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

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

using model chemistry: CCD/aug-cc-pVTZ

States and conformations

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