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	hartrees
Energy at 0K	-192.668649
Energy at 298.15K	-192.670257
HF Energy	-192.668649
Nuclear repulsion energy	121.953158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3179	3032	0.00
2	A₁	2000	1908	0.00
3	A₁	1483	1415	0.00
4	A₁	764	729	0.00
5	B₁	710	677	0.00
6	B₂	3178	3030	1.13
7	B₂	2300	2193	157.05
8	B₂	1549	1478	16.54
9	B₂	1363	1300	6.93
10	E	3261	3110	3.20
10	E	3261	3110	3.20
11	E	1048	999	1.34
11	E	1048	999	1.34
12	E	919	877	79.99
12	E	919	877	79.99
13	E	585	558	0.15
13	E	585	558	0.15
14	E	352	336	0.19
14	E	352	336	0.19
15	E	149	142	3.57
15	E	149	142	3.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.279
C3	0.000	0.000	-1.279
C4	0.000	0.000	2.592
C5	0.000	0.000	-2.592
H6	0.000	0.923	3.163
H7	0.000	-0.923	3.163
H8	0.923	0.000	-3.163
H9	-0.923	0.000	-3.163

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2792	1.2792	2.5925	2.5925	3.2945	3.2945	3.2945	3.2945
C2	1.2792		2.5585	1.3132	3.8717	2.0973	2.0973	4.5367	4.5367
C3	1.2792	2.5585		3.8717	1.3132	4.5367	4.5367	2.0973	2.0973
C4	2.5925	1.3132	3.8717		5.1850	1.0847	1.0847	5.8287	5.8287
C5	2.5925	3.8717	1.3132	5.1850		5.8287	5.8287	1.0847	1.0847
H6	3.2945	2.0973	4.5367	1.0847	5.8287		1.8454	6.4585	6.4585
H7	3.2945	2.0973	4.5367	1.0847	5.8287	1.8454		6.4585	6.4585
H8	3.2945	4.5367	2.0973	5.8287	1.0847	6.4585	6.4585		1.8454
H9	3.2945	4.5367	2.0973	5.8287	1.0847	6.4585	6.4585	1.8454

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	121.714
C2	C4	H7	121.714	C3	C5	H8	121.714
C3	C5	H9	121.714	H6	C4	H7	116.572
H8	C5	H9	116.572

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: B1B95/6-31G

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	-0.071
2	C	0.002
3	C	0.002
4	C	-0.341
5	C	-0.341
6	H	0.187
7	H	0.187
8	H	0.187
9	H	0.187

<r²>	160.292
(<r²>)^1/2	12.661

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)