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	hartrees
Energy at 0K	-190.182789
Energy at 298.15K	-190.184079
HF Energy	-190.182789
Nuclear repulsion energy	121.455691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3406	3004	0.00
2	A₁	2120	1870	0.00
3	A₁	1571	1386	0.00
4	A₁	801	707	0.00
5	B₁	756	667	0.00
6	B₂	3405	3003	158.44
7	B₂	2387	2105	62.36
8	B₂	1648	1453	6.27
9	B₂	1435	1266	2.03
10	E	3544	3126	4.69
10	E	3544	3126	4.69
11	E	1090	962	1.10
11	E	1090	962	1.10
12	E	918	810	34.03
12	E	918	810	34.03
13	E	577	509	0.09
13	E	577	509	0.09
14	E	343	302	0.11
14	E	343	302	0.11
15	E	155	136	1.34
15	E	155	136	1.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.283
C3	0.000	0.000	-1.283
C4	0.000	0.000	2.600
C5	0.000	0.000	-2.600
H6	0.000	0.932	3.179
H7	0.000	-0.932	3.179
H8	0.932	0.000	-3.179
H9	-0.932	0.000	-3.179

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2826	1.2826	2.5998	2.5998	3.3127	3.3127	3.3127	3.3127
C2	1.2826		2.5653	1.3172	3.8824	2.1130	2.1130	4.5577	4.5577
C3	1.2826	2.5653		3.8824	1.3172	4.5577	4.5577	2.1130	2.1130
C4	2.5998	1.3172	3.8824		5.1996	1.0976	1.0976	5.8533	5.8533
C5	2.5998	3.8824	1.3172	5.1996		5.8533	5.8533	1.0976	1.0976
H6	3.3127	2.1130	4.5577	1.0976	5.8533		1.8650	6.4927	6.4927
H7	3.3127	2.1130	4.5577	1.0976	5.8533	1.8650		6.4927	6.4927
H8	3.3127	4.5577	2.1130	5.8533	1.0976	6.4927	6.4927		1.8650
H9	3.3127	4.5577	2.1130	5.8533	1.0976	6.4927	6.4927	1.8650

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	121.832
C2	C4	H7	121.832	C3	C5	H8	121.832
C3	C5	H9	121.832	H6	C4	H7	116.336
H8	C5	H9	116.336

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: PBE1PBE/STO-3G

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	-0.059
2	C	0.002
3	C	0.002
4	C	-0.181
5	C	-0.181
6	H	0.104
7	H	0.104
8	H	0.104
9	H	0.104

<r²>	160.260
(<r²>)^1/2	12.659

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: PBE1PBE/STO-3G

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)