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	hartrees
Energy at 0K	-231.703240
Energy at 298.15K
HF Energy	-230.676910
Nuclear repulsion energy	174.589689

Atom	x (Å)	y (Å)
C1	0.000	0.609
C2	0.000	-0.609
C3	0.000	2.039
C4	0.000	-2.039
C5	1.120	2.784
C6	-1.120	-2.784
H7	-0.970	2.526
H8	0.970	-2.526
H9	2.101	2.325
H10	1.063	3.865
H11	-2.101	-2.325
H12	-1.063	-3.865

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2188	1.4300	2.6488	2.4466	3.5740	2.1476	3.2815	2.7124	3.4248	3.6090	4.5990
C2	1.2188		2.6488	1.4300	3.5740	2.4466	3.2815	2.1476	3.6090	4.5990	2.7124	3.4248
C3	1.4300	2.6488		4.0789	1.3454	4.9523	1.0848	4.6668	2.1201	2.1126	4.8438	5.9994
C4	2.6488	1.4300	4.0789		4.9523	1.3454	4.6668	1.0848	4.8438	5.9994	2.1201	2.1126
C5	2.4466	3.5740	1.3454	4.9523		6.0027	2.1062	5.3121	1.0827	1.0822	6.0401	6.9988
C6	3.5740	2.4466	4.9523	1.3454	6.0027		5.3121	2.1062	6.0401	6.9988	1.0827	1.0822
H7	2.1476	3.2815	1.0848	4.6668	2.1062	5.3121		5.4107	3.0772	2.4346	4.9807	6.3913
H8	3.2815	2.1476	4.6668	1.0848	5.3121	2.1062	5.4107		4.9807	6.3913	3.0772	2.4346
H9	2.7124	3.6090	2.1201	4.8438	1.0827	6.0401	3.0772	4.9807		1.8570	6.2672	6.9519
H10	3.4248	4.5990	2.1126	5.9994	1.0822	6.9988	2.4346	6.3913	1.8570		6.9519	8.0172
H11	3.6090	2.7124	4.8438	2.1201	6.0401	1.0827	4.9807	3.0772	6.2672	6.9519		1.8570
H12	4.5990	3.4248	5.9994	2.1126	6.9988	1.0822	6.3913	2.4346	6.9519	8.0172	1.8570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.623
C1	C3	H7	116.619	C2	C1	C3	180.000
C2	C4	C6	123.623	C2	C4	H8	116.619
C3	C5	H9	121.275	C3	C5	H10	120.590
C4	C6	H11	121.275	C4	C6	H12	120.590
C5	C3	H7	119.758	C6	C4	H8	119.758
H9	C5	H10	118.135	H11	C6	H12	118.135

All results from a given calculation for C₆H₆ (Hexa-1,5-diene-3-yne)

using model chemistry: QCISD(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 C6H6 (Hexa-1,5-diene-3-yne)

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

States and conformations

All results from a given calculation for C₆H₆ (Hexa-1,5-diene-3-yne)