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	hartrees
Energy at 0K	-192.877702
Energy at 298.15K	-192.879184
HF Energy	-192.877702
Nuclear repulsion energy	122.442798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3120	3012	0.00
2	A₁	1956	1889	0.00
3	A₁	1440	1390	0.00
4	A₁	757	731	0.00
5	B₁	696	672	0.00
6	B₂	3119	3011	1.47
7	B₂	2228	2151	204.22
8	B₂	1517	1465	23.75
9	B₂	1328	1283	12.07
10	E	3193	3082	0.51
10	E	3193	3082	0.51
11	E	1012	977	0.13
11	E	1012	977	0.13
12	E	861	831	63.14
12	E	861	831	63.14
13	E	536	518	0.82
13	E	536	518	0.82
14	E	337	326	0.16
14	E	337	326	0.16
15	E	150	145	4.85
15	E	150	145	4.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.273
C3	0.000	0.000	-1.273
C4	0.000	0.000	2.581
C5	0.000	0.000	-2.581
H6	0.000	0.926	3.146
H7	0.000	-0.926	3.146
H8	0.926	0.000	-3.146
H9	-0.926	0.000	-3.146

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2727	1.2727	2.5809	2.5809	3.2795	3.2795	3.2795	3.2795
C2	1.2727		2.5455	1.3082	3.8536	2.0898	2.0898	4.5147	4.5147
C3	1.2727	2.5455		3.8536	1.3082	4.5147	4.5147	2.0898	2.0898
C4	2.5809	1.3082	3.8536		5.1618	1.0851	1.0851	5.8013	5.8013
C5	2.5809	3.8536	1.3082	5.1618		5.8013	5.8013	1.0851	1.0851
H6	3.2795	2.0898	4.5147	1.0851	5.8013		1.8528	6.4268	6.4268
H7	3.2795	2.0898	4.5147	1.0851	5.8013	1.8528		6.4268	6.4268
H8	3.2795	4.5147	2.0898	5.8013	1.0851	6.4268	6.4268		1.8528
H9	3.2795	4.5147	2.0898	5.8013	1.0851	6.4268	6.4268	1.8528

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	121.381
C2	C4	H7	121.381	C3	C5	H8	121.381
C3	C5	H9	121.381	H6	C4	H7	117.238
H8	C5	H9	117.238

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: B3LYP/TZVP

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	-0.012
2	C	0.014
3	C	0.014
4	C	-0.300
5	C	-0.300
6	H	0.146
7	H	0.146
8	H	0.146
9	H	0.146

<r²>	159.523
(<r²>)^1/2	12.630

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)