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	hartrees
Energy at 0K	-192.539457
Energy at 298.15K
HF Energy	-191.591268
Nuclear repulsion energy	122.010502

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.278
C3	0.000	0.000	-1.278
C4	0.000	0.000	2.594
C5	0.000	0.000	-2.594
H6	0.000	0.928	3.149
H7	0.000	-0.928	3.149
H8	0.928	0.000	-3.149
H9	-0.928	0.000	-3.149

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2779	1.2779	2.5937	2.5937	3.2827	3.2827	3.2827	3.2827
C2	1.2779		2.5558	1.3158	3.8717	2.0884	2.0884	4.5230	4.5230
C3	1.2779	2.5558		3.8717	1.3158	4.5230	4.5230	2.0884	2.0884
C4	2.5937	1.3158	3.8717		5.1875	1.0814	1.0814	5.8171	5.8171
C5	2.5937	3.8717	1.3158	5.1875		5.8171	5.8171	1.0814	1.0814
H6	3.2827	2.0884	4.5230	1.0814	5.8171		1.8561	6.4329	6.4329
H7	3.2827	2.0884	4.5230	1.0814	5.8171	1.8561		6.4329	6.4329
H8	3.2827	4.5230	2.0884	5.8171	1.0814	6.4329	6.4329		1.8561
H9	3.2827	4.5230	2.0884	5.8171	1.0814	6.4329	6.4329	1.8561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	180.000
C2	C1	C3	180.000	C2	C4	H6	120.884
C2	C4	H7	120.884	C3	C5	H8	120.884
C3	C5	H9	120.884	H6	C4	H7	118.232
H8	C5	H9	118.232

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: QCISD(T)=FULL/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 C5H4 (pentatetraene)

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

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)