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	hartrees
Energy at 0K	-192.754569
Energy at 298.15K	-192.755881
HF Energy	-192.754569
Nuclear repulsion energy	121.912927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3064	3023	0.00
2	A₁	1909	1882	0.00
3	A₁	1404	1385	0.00
4	A₁	740	730	0.00
5	B₁	679	670	0.00
6	B₂	3064	3022	5.55
7	B₂	2168	2139	171.79
8	B₂	1476	1456	23.04
9	B₂	1299	1281	11.38
10	E	3136	3093	1.20
10	E	3136	3093	1.20
11	E	981	968	0.00
11	E	981	968	0.00
12	E	808	797	52.37
12	E	808	797	52.37
13	E	511	504	0.70
13	E	511	504	0.70
14	E	319	315	0.13
14	E	319	315	0.13
15	E	144	142	4.43
15	E	144	142	4.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.278
C3	0.000	0.000	-1.278
C4	0.000	0.000	2.593
C5	0.000	0.000	-2.593
H6	0.000	0.929	3.160
H7	0.000	-0.929	3.160
H8	0.929	0.000	-3.160
H9	-0.929	0.000	-3.160

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2779	1.2779	2.5926	2.5926	3.2935	3.2935	3.2935	3.2935
C2	1.2779		2.5558	1.3147	3.8705	2.0987	2.0987	4.5338	4.5338
C3	1.2779	2.5558		3.8705	1.3147	4.5338	4.5338	2.0987	2.0987
C4	2.5926	1.3147	3.8705		5.1853	1.0888	1.0888	5.8268	5.8268
C5	2.5926	3.8705	1.3147	5.1853		5.8268	5.8268	1.0888	1.0888
H6	3.2935	2.0987	4.5338	1.0888	5.8268		1.8590	6.4545	6.4545
H7	3.2935	2.0987	4.5338	1.0888	5.8268	1.8590		6.4545	6.4545
H8	3.2935	4.5338	2.0987	5.8268	1.0888	6.4545	6.4545		1.8590
H9	3.2935	4.5338	2.0987	5.8268	1.0888	6.4545	6.4545	1.8590

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	121.383
C2	C4	H7	121.383	C3	C5	H8	121.383
C3	C5	H9	121.383	H6	C4	H7	117.235
H8	C5	H9	117.235

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: B97D3/Def2TZVPP

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	-0.069
2	C	0.013
3	C	0.013
4	C	-0.192
5	C	-0.192
6	H	0.107
7	H	0.107
8	H	0.107
9	H	0.107

<r²>	160.659
(<r²>)^1/2	12.675

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: B97D3/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)