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	hartrees
Energy at 0K	-190.081150
Energy at 298.15K	-190.082375
HF Energy	-189.965543
Nuclear repulsion energy	120.908465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3394	3394	0.00
2	A₁	2061	2061	0.00
3	A₁	1584	1584	0.00
4	A₁	780	780	0.00
5	B₁	755	755	0.00
6	B₂	3394	3394	110.98
7	B₂	2304	2304	47.13
8	B₂	1637	1637	11.10
9	B₂	1414	1414	1.99
10	E	3533	3533	2.09
10	E	3533	3533	2.09
11	E	1100	1100	0.48
11	E	1100	1100	0.48
12	E	899	899	28.13
12	E	899	899	28.13
13	E	566	566	0.18
13	E	566	566	0.18
14	E	330	330	0.08
14	E	330	330	0.08
15	E	153	153	0.95
15	E	153	153	0.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.287
C3	0.000	0.000	-1.287
C4	0.000	0.000	2.613
C5	0.000	0.000	-2.613
H6	0.000	0.934	3.192
H7	0.000	-0.934	3.192
H8	0.934	0.000	-3.192
H9	-0.934	0.000	-3.192

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2872	1.2872	2.6132	2.6132	3.3264	3.3264	3.3264	3.3264
C2	1.2872		2.5745	1.3259	3.9004	2.1220	2.1220	4.5761	4.5761
C3	1.2872	2.5745		3.9004	1.3259	4.5761	4.5761	2.1220	2.1220
C4	2.6132	1.3259	3.9004		5.2264	1.0993	1.0993	5.8803	5.8803
C5	2.6132	3.9004	1.3259	5.2264		5.8803	5.8803	1.0993	1.0993
H6	3.3264	2.1220	4.5761	1.0993	5.8803		1.8687	6.5202	6.5202
H7	3.3264	2.1220	4.5761	1.0993	5.8803	1.8687		6.5202	6.5202
H8	3.3264	4.5761	2.1220	5.8803	1.0993	6.5202	6.5202		1.8687
H9	3.3264	4.5761	2.1220	5.8803	1.0993	6.5202	6.5202	1.8687

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	121.797
C2	C4	H7	121.797	C3	C5	H8	121.797
C3	C5	H9	121.797	H6	C4	H7	116.405
H8	C5	H9	116.405

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: B2PLYP=FULL/STO-3G

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=FULL/STO-3G

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)