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	hartrees
Energy at 0K	-191.749274
Energy at 298.15K	-191.750822
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	3013	0.00
2	A₁	1975	1900	0.00
3	A₁	1495	1439	0.00
4	A₁	759	730	0.00
5	B₁	714	687	0.00
6	B₂	3131	3012	0.66
7	B₂	2275	2188	117.23
8	B₂	1545	1486	10.43
9	B₂	1359	1308	8.72
10	E	3201	3080	1.89
10	E	3201	3080	1.89
11	E	1057	1017	1.76
11	E	1057	1017	1.76
12	E	895	861	74.31
12	E	895	861	74.31
13	E	579	557	0.41
13	E	579	557	0.41
14	E	336	323	0.24
14	E	336	323	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)