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	hartrees
Energy at 0K	-191.749276
Energy at 298.15K	-191.750835
HF Energy	-191.749276
Nuclear repulsion energy	122.210334

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3131	3021	0.00
2	A₁	1975	1906	0.00
3	A₁	1495	1442	0.00
4	A₁	759	732	0.00
5	B₁	713	688	0.00
6	B₂	3130	3020	0.65
7	B₂	2275	2195	117.25
8	B₂	1544	1490	10.45
9	B₂	1359	1311	8.69
10	E	3201	3088	1.88
10	E	3201	3088	1.88
11	E	1057	1020	1.76
11	E	1057	1020	1.76
12	E	894	862	74.30
12	E	894	862	74.30
13	E	580	559	0.41
13	E	580	559	0.41
14	E	336	324	0.23
14	E	336	324	0.23
15	E	147	142	3.77
15	E	147	142	3.77

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	3.2890	3.2890	3.2890	3.2890
C2	1.2744		2.5488	1.3111	3.8600	2.0970	2.0970	4.5262	4.5262
C3	1.2744	2.5488		3.8600	1.3111	4.5262	4.5262	2.0970	2.0970
C4	2.5855	1.3111	3.8600		5.1711	1.0872	1.0872	5.8158	5.8158
C5	2.5855	3.8600	1.3111	5.1711		5.8158	5.8158	1.0872	1.0872
H6	3.2890	2.0970	4.5262	1.0872	5.8158		1.8509	6.4466	6.4466
H7	3.2890	2.0970	4.5262	1.0872	5.8158	1.8509		6.4466	6.4466
H8	3.2890	4.5262	2.0970	5.8158	1.0872	6.4466	6.4466		1.8509
H9	3.2890	4.5262	2.0970	5.8158	1.0872	6.4466	6.4466	1.8509

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	121.658
C2	C4	H7	121.658	C3	C5	H8	121.658
C3	C5	H9	121.658	H6	C4	H7	116.683
H8	C5	H9	116.683

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/3-21G

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)