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	hartrees
Energy at 0K	-191.749274
Energy at 298.15K	-191.750834
HF Energy	-191.749274
Nuclear repulsion energy	122.210453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3132	3022	0.00
2	A₁	1975	1906	0.00
3	A₁	1495	1443	0.00
4	A₁	759	732	0.00
5	B₁	714	689	0.00
6	B₂	3131	3021	0.66
7	B₂	2275	2195	117.23
8	B₂	1545	1491	10.43
9	B₂	1359	1311	8.72
10	E	3201	3089	1.89
10	E	3201	3089	1.89
11	E	1057	1020	1.76
11	E	1057	1020	1.76
12	E	895	863	74.31
12	E	895	863	74.31
13	E	579	559	0.41
13	E	579	559	0.41
14	E	336	324	0.24
14	E	336	324	0.24
15	E	147	142	3.76
15	E	147	142	3.76

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	2.586
C5	0.000	0.000	-2.586
H6	0.000	0.925	3.156
H7	0.000	-0.925	3.156
H8	0.925	0.000	-3.156
H9	-0.925	0.000	-3.156

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2744	1.2744	2.5855	2.5855	3.2891	3.2891	3.2891	3.2891
C2	1.2744		2.5488	1.3111	3.8599	2.0970	2.0970	4.5262	4.5262
C3	1.2744	2.5488		3.8599	1.3111	4.5262	4.5262	2.0970	2.0970
C4	2.5855	1.3111	3.8599		5.1711	1.0872	1.0872	5.8158	5.8158
C5	2.5855	3.8599	1.3111	5.1711		5.8158	5.8158	1.0872	1.0872
H6	3.2891	2.0970	4.5262	1.0872	5.8158		1.8508	6.4466	6.4466
H7	3.2891	2.0970	4.5262	1.0872	5.8158	1.8508		6.4466	6.4466
H8	3.2891	4.5262	2.0970	5.8158	1.0872	6.4466	6.4466		1.8508
H9	3.2891	4.5262	2.0970	5.8158	1.0872	6.4466	6.4466	1.8508

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	121.660
C2	C4	H7	121.660	C3	C5	H8	121.660
C3	C5	H9	121.660	H6	C4	H7	116.680
H8	C5	H9	116.680

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: B3LYP/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	-0.309
2	C	0.090
3	C	0.090
4	C	-0.382
5	C	-0.382
6	H	0.223
7	H	0.223
8	H	0.223
9	H	0.223

<r²>	159.704
(<r²>)^1/2	12.637

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)