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	hartrees
Energy at 0K	-191.500455
Energy at 298.15K	-191.502067
HF Energy	-191.500455
Nuclear repulsion energy	122.266906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3154	3029	0.00
2	A₁	1995	1916	0.00
3	A₁	1485	1426	0.00
4	A₁	765	734	0.00
5	B₁	717	688	0.00
6	B₂	3153	3028	0.15
7	B₂	2303	2212	134.03
8	B₂	1544	1483	14.94
9	B₂	1364	1310	6.45
10	E	3231	3103	0.53
10	E	3231	3103	0.53
11	E	1056	1015	2.60
11	E	1056	1015	2.60
12	E	906	870	83.96
12	E	906	870	83.96
13	E	597	574	0.88
13	E	597	574	0.88
14	E	346	332	0.29
14	E	346	332	0.29
15	E	147	141	4.65
15	E	147	141	4.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.274
C3	0.000	0.000	-1.274
C4	0.000	0.000	2.584
C5	0.000	0.000	-2.584
H6	0.000	0.928	3.152
H7	0.000	-0.928	3.152
H8	0.928	0.000	-3.152
H9	-0.928	0.000	-3.152

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2743	1.2743	2.5841	2.5841	3.2856	3.2856	3.2856	3.2856
C2	1.2743		2.5487	1.3098	3.8585	2.0942	2.0942	4.5224	4.5224
C3	1.2743	2.5487		3.8585	1.3098	4.5224	4.5224	2.0942	2.0942
C4	2.5841	1.3098	3.8585		5.1683	1.0876	1.0876	5.8106	5.8106
C5	2.5841	3.8585	1.3098	5.1683		5.8106	5.8106	1.0876	1.0876
H6	3.2856	2.0942	4.5224	1.0876	5.8106		1.8553	6.4389	6.4389
H7	3.2856	2.0942	4.5224	1.0876	5.8106	1.8553		6.4389	6.4389
H8	3.2856	4.5224	2.0942	5.8106	1.0876	6.4389	6.4389		1.8553
H9	3.2856	4.5224	2.0942	5.8106	1.0876	6.4389	6.4389	1.8553

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	121.470
C2	C4	H7	121.470	C3	C5	H8	121.470
C3	C5	H9	121.470	H6	C4	H7	117.060
H8	C5	H9	117.060

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: PBE1PBE/3-21G

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	-0.396
2	C	0.103
3	C	0.103
4	C	-0.409
5	C	-0.409
6	H	0.252
7	H	0.252
8	H	0.252
9	H	0.252

<r²>	159.411
(<r²>)^1/2	12.626

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: PBE1PBE/3-21G

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)