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	hartrees
Energy at 0K	-231.657046
Energy at 298.15K
HF Energy	-230.681038
Nuclear repulsion energy	175.205474

Atom	x (Å)	y (Å)
C1	0.000	0.604
C2	0.000	-0.604
C3	0.000	2.035
C4	0.000	-2.035
C5	1.111	2.777
C6	-1.111	-2.777
H7	-0.970	2.518
H8	0.970	-2.518
H9	2.092	2.321
H10	1.054	3.856
H11	-2.092	-2.321
H12	-1.054	-3.856

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2085	1.4310	2.6395	2.4401	3.5589	2.1450	3.2689	2.7060	3.4179	3.5962	4.5828
C2	1.2085		2.6395	1.4310	3.5589	2.4401	3.2689	2.1450	3.5962	4.5828	2.7060	3.4179
C3	1.4310	2.6395		4.0705	1.3360	4.9385	1.0831	4.6549	2.1112	2.1035	4.8324	5.9844
C4	2.6395	1.4310	4.0705		4.9385	1.3360	4.6549	1.0831	4.8324	5.9844	2.1112	2.1035
C5	2.4401	3.5589	1.3360	4.9385		5.9816	2.0973	5.2960	1.0810	1.0806	6.0204	6.9768
C6	3.5589	2.4401	4.9385	1.3360	5.9816		5.2960	2.0973	6.0204	6.9768	1.0810	1.0806
H7	2.1450	3.2689	1.0831	4.6549	2.0973	5.2960		5.3957	3.0679	2.4262	4.9668	6.3737
H8	3.2689	2.1450	4.6549	1.0831	5.2960	2.0973	5.3957		4.9668	6.3737	3.0679	2.4262
H9	2.7060	3.5962	2.1112	4.8324	1.0810	6.0204	3.0679	4.9668		1.8527	6.2489	6.9315
H10	3.4179	4.5828	2.1035	5.9844	1.0806	6.9768	2.4262	6.3737	1.8527		6.9315	7.9942
H11	3.5962	2.7060	4.8324	2.1112	6.0204	1.0810	4.9668	3.0679	6.2489	6.9315		1.8527
H12	4.5828	3.4179	5.9844	2.1035	6.9768	1.0806	6.3737	2.4262	6.9315	7.9942	1.8527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.703
C1	C3	H7	116.440	C2	C1	C3	180.000
C2	C4	C6	123.703	C2	C4	H8	116.440
C3	C5	H9	121.368	C3	C5	H10	120.654
C4	C6	H11	121.368	C4	C6	H12	120.654
C5	C3	H7	119.857	C6	C4	H8	119.857
H9	C5	H10	117.978	H11	C6	H12	117.978

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

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 C6H6 (Hexa-1,5-diene-3-yne)

using model chemistry: CCD/aug-cc-pVTZ

States and conformations

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