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	hartrees
Energy at 0K	-192.613849
Energy at 298.15K
HF Energy	-192.388804
Nuclear repulsion energy	121.169412

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3145	3145	0.00
2	A₁	1934	1934	0.00
3	A₁	1428	1428	0.00
4	A₁	745	745	0.00
5	B₁	687	687	0.00
6	B₂	3144	3144	0.67
7	B₂	2210	2210	191.59
8	B₂	1499	1499	17.80
9	B₂	1316	1316	12.19
10	E	3235	3235	0.25
10	E	3235	3235	0.25
11	E	980	980	0.16
11	E	980	980	0.16
12	E	860	860	52.07
12	E	860	860	52.09
13	E	344	344	0.10
13	E	344	344	0.10
14	E	149	149	5.22
14	E	149	149	5.22
15	E	419i	419i	0.06
15	E	419i	419i	0.06

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	2.611
C5	0.000	0.000	-2.611
H6	0.000	0.934	3.174
H7	0.000	-0.934	3.174
H8	0.934	0.000	-3.174
H9	-0.934	0.000	-3.174

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2867	1.2867	2.6106	2.6106	3.3088	3.3088	3.3088	3.3088
C2	1.2867		2.5733	1.3239	3.8973	2.1060	2.1060	4.5576	4.5576
C3	1.2867	2.5733		3.8973	1.3239	4.5576	4.5576	2.1060	2.1060
C4	2.6106	1.3239	3.8973		5.2212	1.0910	1.0910	5.8597	5.8597
C5	2.6106	3.8973	1.3239	5.2212		5.8597	5.8597	1.0910	1.0910
H6	3.3088	2.1060	4.5576	1.0910	5.8597		1.8684	6.4844	6.4844
H7	3.3088	2.1060	4.5576	1.0910	5.8597	1.8684		6.4844	6.4844
H8	3.3088	4.5576	2.1060	5.8597	1.0910	6.4844	6.4844		1.8684
H9	3.3088	4.5576	2.1060	5.8597	1.0910	6.4844	6.4844	1.8684

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	121.101
C2	C4	H7	121.101	C3	C5	H8	121.101
C3	C5	H9	121.101	H6	C4	H7	117.798
H8	C5	H9	117.798

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: B2PLYP/daug-cc-pVDZ

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	3.707
2	C	-0.661
3	C	-0.661
4	C	0.130
5	C	0.130
6	H	-0.661
7	H	-0.661
8	H	-0.661
9	H	-0.661

<r²>	162.813
(<r²>)^1/2	12.760

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: B2PLYP/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)