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	hartrees
Energy at 0K	-192.877700
Energy at 298.15K	-192.879182
HF Energy	-192.877700
Nuclear repulsion energy	122.442579

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3120	3005	0.00
2	A₁	1956	1885	0.00
3	A₁	1440	1387	0.00
4	A₁	757	729	0.00
5	B₁	697	672	0.00
6	B₂	3119	3004	1.47
7	B₂	2228	2147	204.26
8	B₂	1517	1461	23.78
9	B₂	1328	1280	12.10
10	E	3192	3075	0.51
10	E	3192	3075	0.51
11	E	1012	975	0.13
11	E	1012	975	0.13
12	E	861	830	63.16
12	E	861	830	63.16
13	E	536	517	0.81
13	E	536	517	0.81
14	E	337	325	0.16
14	E	337	325	0.16
15	E	150	145	4.84
15	E	150	145	4.84

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	4.5148	4.5148
C3	1.2727	2.5455		3.8536	1.3082	4.5148	4.5148	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	4.5148	1.0851	5.8013		1.8528	6.4269	6.4269
H7	3.2795	2.0898	4.5148	1.0851	5.8013	1.8528		6.4269	6.4269
H8	3.2795	4.5148	2.0898	5.8013	1.0851	6.4269	6.4269		1.8528
H9	3.2795	4.5148	2.0898	5.8013	1.0851	6.4269	6.4269	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	121.382
C2	C4	H7	121.382	C3	C5	H8	121.382
C3	C5	H9	121.382	H6	C4	H7	117.236
H8	C5	H9	117.236

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: B3LYPultrafine/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	-0.013
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>	159.524
(<r²>)^1/2	12.630

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: B3LYPultrafine/TZVP

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)