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	hartrees
Energy at 0K	-191.463330
Energy at 298.15K
HF Energy	-191.308437
Nuclear repulsion energy	121.954503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3154	3154	0.00
2	A₁	1953	1953	0.00
3	A₁	1513	1513	0.00
4	A₁	751	751	0.00
5	B₁	721	721	0.00
6	B₂	3153	3153	0.40
7	B₂	2252	2252	103.88
8	B₂	1551	1551	5.25
9	B₂	1352	1352	9.12
10	E	3226	3226	1.93
10	E	3226	3226	1.93
11	E	1074	1074	1.47
11	E	1074	1074	1.47
12	E	901	901	72.09
12	E	901	901	72.09
13	E	419	419	0.02
13	E	419	419	0.02
14	E	286	286	0.50
14	E	286	286	0.50
15	E	138	138	3.57
15	E	138	138	3.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.277
C3	0.000	0.000	-1.277
C4	0.000	0.000	2.593
C5	0.000	0.000	-2.593
H6	0.000	0.924	3.162
H7	0.000	-0.924	3.162
H8	0.924	0.000	-3.162
H9	-0.924	0.000	-3.162

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2769	1.2769	2.5927	2.5927	3.2946	3.2946	3.2946	3.2946
C2	1.2769		2.5538	1.3157	3.8696	2.0997	2.0997	4.5344	4.5344
C3	1.2769	2.5538		3.8696	1.3157	4.5344	4.5344	2.0997	2.0997
C4	2.5927	1.3157	3.8696		5.1853	1.0855	1.0855	5.8287	5.8287
C5	2.5927	3.8696	1.3157	5.1853		5.8287	5.8287	1.0855	1.0855
H6	3.2946	2.0997	4.5344	1.0855	5.8287		1.8480	6.4583	6.4583
H7	3.2946	2.0997	4.5344	1.0855	5.8287	1.8480		6.4583	6.4583
H8	3.2946	4.5344	2.0997	5.8287	1.0855	6.4583	6.4583		1.8480
H9	3.2946	4.5344	2.0997	5.8287	1.0855	6.4583	6.4583	1.8480

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	121.657
C2	C4	H7	121.657	C3	C5	H8	121.657
C3	C5	H9	121.657	H6	C4	H7	116.686
H8	C5	H9	116.686

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: B2PLYP=FULLultrafine/3-21G

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: B2PLYP=FULLultrafine/3-21G

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)