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	hartrees
Energy at 0K	-192.676323
Energy at 298.15K	-192.677737
HF Energy	-192.676323
Nuclear repulsion energy	121.307875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3081	3021	0.00
2	A₁	1925	1887	0.00
3	A₁	1431	1403	0.00
4	A₁	745	731	0.00
5	B₁	682	668	0.00
6	B₂	3080	3020	13.23
7	B₂	2192	2149	105.81
8	B₂	1498	1469	7.97
9	B₂	1317	1291	9.75
10	E	3150	3088	4.77
10	E	3150	3088	4.77
11	E	998	978	0.34
11	E	998	978	0.34
12	E	798	783	57.67
12	E	798	783	57.67
13	E	558	547	0.00
13	E	558	547	0.00
14	E	334	328	0.19
14	E	334	328	0.19
15	E	153	150	2.61
15	E	153	150	2.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.285
C3	0.000	0.000	-1.285
C4	0.000	0.000	2.606
C5	0.000	0.000	-2.606
H6	0.000	0.931	3.179
H7	0.000	-0.931	3.179
H8	0.931	0.000	-3.179
H9	-0.931	0.000	-3.179

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2845	1.2845	2.6056	2.6056	3.3121	3.3121	3.3121	3.3121
C2	1.2845		2.5691	1.3211	3.8901	2.1105	2.1105	4.5592	4.5592
C3	1.2845	2.5691		3.8901	1.3211	4.5592	4.5592	2.1105	2.1105
C4	2.6056	1.3211	3.8901		5.2112	1.0931	1.0931	5.8586	5.8586
C5	2.6056	3.8901	1.3211	5.2112		5.8586	5.8586	1.0931	1.0931
H6	3.3121	2.1105	4.5592	1.0931	5.8586		1.8619	6.4921	6.4921
H7	3.3121	2.1105	4.5592	1.0931	5.8586	1.8619		6.4921	6.4921
H8	3.3121	4.5592	2.1105	5.8586	1.0931	6.4921	6.4921		1.8619
H9	3.3121	4.5592	2.1105	5.8586	1.0931	6.4921	6.4921	1.8619

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	121.611
C2	C4	H7	121.611	C3	C5	H8	121.611
C3	C5	H9	121.611	H6	C4	H7	116.778
H8	C5	H9	116.778

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: B97D3/6-31G*

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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Number	Element	Mulliken
1	C	0.678
2	C	-0.091
3	C	-0.091
4	C	-0.611
5	C	-0.611
6	H	0.182
7	H	0.182
8	H	0.182
9	H	0.182

<r²>	161.663
(<r²>)^1/2	12.715

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)