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	hartrees
Energy at 0K	-230.178662
Energy at 298.15K
HF Energy	-229.389268
Nuclear repulsion energy	161.349426

Atom	x (Å)	y (Å)
C1	-0.337	0.583
C2	0.337	-0.583
C3	0.337	1.838
C4	-0.337	-1.838
H5	-1.405	0.583
H6	1.405	-0.583
C7	0.878	2.915
C8	-0.878	-2.915
H9	1.404	3.833
H10	-1.404	-3.833

	C1	C2	C3	C4	H5	H6	C7	C8	H9	H10
C1		1.3464	1.4249	2.4203	1.0676	2.0960	2.6304	3.5396	3.6869	4.5421
C2	1.3464		2.4203	1.4249	2.0960	1.0676	3.5396	2.6304	4.5421	3.6869
C3	1.4249	2.4203		3.7367	2.1470	2.6455	1.2059	4.9060	2.2620	5.9315
C4	2.4203	1.4249	3.7367		2.6455	2.1470	4.9060	1.2059	5.9315	2.2620
H5	1.0676	2.0960	2.1470	2.6455		3.0419	3.2639	3.5377	4.2952	4.4154
H6	2.0960	1.0676	2.6455	2.1470	3.0419		3.5377	3.2639	4.4154	4.2952
C7	2.6304	3.5396	1.2059	4.9060	3.2639	3.5377		6.0896	1.0570	7.1233
C8	3.5396	2.6304	4.9060	1.2059	3.5377	3.2639	6.0896		7.1233	1.0570
H9	3.6869	4.5421	2.2620	5.9315	4.2952	4.4154	1.0570	7.1233		8.1630
H10	4.5421	3.6869	5.9315	2.2620	4.4154	4.2952	7.1233	1.0570	8.1630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.676	C1	C2	H6	120.078
C1	C3	C7	178.390	C2	C1	C3	121.676
C2	C1	H5	120.078	C2	C4	C8	178.390
C3	C1	H5	118.246	C3	C7	H9	176.828
C4	C2	H6	118.246	C4	C8	H10	176.828

All results from a given calculation for C₆H₄ ((E)-Hexa-1,5-diyne-3-ene)

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 C6H4 ((E)-Hexa-1,5-diyne-3-ene)

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

States and conformations

All results from a given calculation for C₆H₄ ((E)-Hexa-1,5-diyne-3-ene)