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	hartrees
Energy at 0K	-30.475211
Energy at 298.15K	-30.477151
HF Energy	-30.475211
Nuclear repulsion energy	59.968878

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3087	3008	0.00
2	A₁	1910	1861	0.00
3	A₁	1451	1414	0.00
4	A₁	727	708	0.00
5	B₁	696	678	0.00
6	B₂	3086	3007	10.04
7	B₂	2198	2142	167.21
8	B₂	1497	1459	16.08
9	B₂	1311	1278	14.10
10	E	3177	3096	8.06
10	E	3177	3096	8.06
11	E	1039	1012	0.67
11	E	1039	1012	0.67
12	E	890	868	67.83
12	E	890	868	67.83
13	E	794	774	10.84
13	E	794	774	10.84
14	E	384	374	0.02
14	E	384	374	0.02
15	E	174	169	5.32
15	E	174	169	5.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.293
C3	0.000	0.000	-1.293
C4	0.000	0.000	2.624
C5	0.000	0.000	-2.624
H6	0.000	0.930	3.194
H7	0.000	-0.930	3.194
H8	0.930	0.000	-3.194
H9	-0.930	0.000	-3.194

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2926	1.2926	2.6244	2.6244	3.3263	3.3263	3.3263	3.3263
C2	1.2926		2.5853	1.3318	3.9171	2.1163	2.1163	4.5817	4.5817
C3	1.2926	2.5853		3.9171	1.3318	4.5817	4.5817	2.1163	2.1163
C4	2.6244	1.3318	3.9171		5.2488	1.0903	1.0903	5.8920	5.8920
C5	2.6244	3.9171	1.3318	5.2488		5.8920	5.8920	1.0903	1.0903
H6	3.3263	2.1163	4.5817	1.0903	5.8920		1.8598	6.5214	6.5214
H7	3.3263	2.1163	4.5817	1.0903	5.8920	1.8598		6.5214	6.5214
H8	3.3263	4.5817	2.1163	5.8920	1.0903	6.5214	6.5214		1.8598
H9	3.3263	4.5817	2.1163	5.8920	1.0903	6.5214	6.5214	1.8598

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	121.476
C2	C4	H7	121.476	C3	C5	H8	121.476
C3	C5	H9	121.476	H6	C4	H7	117.048
H8	C5	H9	117.048

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: B3LYP/CEP-121G

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	4.006
2	C	-1.419
3	C	-1.419
4	C	-0.903
5	C	-0.903
6	H	0.159
7	H	0.159
8	H	0.159
9	H	0.159

<r²>	129.765
(<r²>)^1/2	11.391

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)