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	hartrees
Energy at 0K	-192.536378
Energy at 298.15K	-192.537983
HF Energy	-192.536378
Nuclear repulsion energy	121.792722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3172	3035	0.00
2	A₁	1998	1911	0.00
3	A₁	1482	1418	0.00
4	A₁	764	731	0.00
5	B₁	711	680	0.00
6	B₂	3171	3033	1.42
7	B₂	2296	2197	152.39
8	B₂	1546	1479	17.62
9	B₂	1362	1303	7.00
10	E	3254	3113	2.95
10	E	3254	3113	2.95
11	E	1048	1003	1.50
11	E	1048	1003	1.50
12	E	916	877	82.51
12	E	916	877	82.51
13	E	582	557	0.17
13	E	582	557	0.17
14	E	352	337	0.21
14	E	352	337	0.21
15	E	150	143	3.69
15	E	150	143	3.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.281
C3	0.000	0.000	-1.281
C4	0.000	0.000	2.596
C5	0.000	0.000	-2.596
H6	0.000	0.924	3.167
H7	0.000	-0.924	3.167
H8	0.924	0.000	-3.167
H9	-0.924	0.000	-3.167

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2806	1.2806	2.5957	2.5957	3.2995	3.2995	3.2995	3.2995
C2	1.2806		2.5611	1.3151	3.8762	2.1010	2.1010	4.5430	4.5430
C3	1.2806	2.5611		3.8762	1.3151	4.5430	4.5430	2.1010	2.1010
C4	2.5957	1.3151	3.8762		5.1913	1.0867	1.0867	5.8367	5.8367
C5	2.5957	3.8762	1.3151	5.1913		5.8367	5.8367	1.0867	1.0867
H6	3.2995	2.1010	4.5430	1.0867	5.8367		1.8483	6.4683	6.4683
H7	3.2995	2.1010	4.5430	1.0867	5.8367	1.8483		6.4683	6.4683
H8	3.2995	4.5430	2.1010	5.8367	1.0867	6.4683	6.4683		1.8483
H9	3.2995	4.5430	2.1010	5.8367	1.0867	6.4683	6.4683	1.8483

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	121.747
C2	C4	H7	121.747	C3	C5	H8	121.747
C3	C5	H9	121.747	H6	C4	H7	116.507
H8	C5	H9	116.507

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: HSEh1PBE/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	-0.103
2	C	0.021
3	C	0.021
4	C	-0.358
5	C	-0.358
6	H	0.195
7	H	0.195
8	H	0.195
9	H	0.195

<r²>	160.680
(<r²>)^1/2	12.676

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: HSEh1PBE/6-31G

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)