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	hartrees
Energy at 0K	-192.559043
Energy at 298.15K	-192.560603
HF Energy	-192.559043
Nuclear repulsion energy	122.009741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3171	3013	0.00
2	A₁	1995	1896	0.00
3	A₁	1454	1382	0.00
4	A₁	768	730	0.00
5	B₁	701	666	0.00
6	B₂	3170	3012	1.62
7	B₂	2275	2162	153.12
8	B₂	1542	1466	12.31
9	B₂	1348	1281	7.42
10	E	3249	3087	0.89
10	E	3249	3087	0.89
11	E	1018	967	0.49
11	E	1018	967	0.49
12	E	856	813	64.09
12	E	856	813	64.09
13	E	575	547	0.05
13	E	575	547	0.05
14	E	352	334	0.20
14	E	352	334	0.20
15	E	159	151	3.10
15	E	159	151	3.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.278
C3	0.000	0.000	-1.278
C4	0.000	0.000	2.590
C5	0.000	0.000	-2.590
H6	0.000	0.929	3.157
H7	0.000	-0.929	3.157
H8	0.929	0.000	-3.157
H9	-0.929	0.000	-3.157

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2785	1.2785	2.5901	2.5901	3.2911	3.2911	3.2911	3.2911
C2	1.2785		2.5570	1.3116	3.8686	2.0959	2.0959	4.5321	4.5321
C3	1.2785	2.5570		3.8686	1.3116	4.5321	4.5321	2.0959	2.0959
C4	2.5901	1.3116	3.8686		5.1801	1.0882	1.0882	5.8220	5.8220
C5	2.5901	3.8686	1.3116	5.1801		5.8220	5.8220	1.0882	1.0882
H6	3.2911	2.0959	4.5321	1.0882	5.8220		1.8571	6.4500	6.4500
H7	3.2911	2.0959	4.5321	1.0882	5.8220	1.8571		6.4500	6.4500
H8	3.2911	4.5321	2.0959	5.8220	1.0882	6.4500	6.4500		1.8571
H9	3.2911	4.5321	2.0959	5.8220	1.0882	6.4500	6.4500	1.8571

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	121.427
C2	C4	H7	121.427	C3	C5	H8	121.427
C3	C5	H9	121.427	H6	C4	H7	117.147
H8	C5	H9	117.147

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: PBE1PBE/6-31G*

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	0.585
2	C	-0.080
3	C	-0.080
4	C	-0.627
5	C	-0.627
6	H	0.207
7	H	0.207
8	H	0.207
9	H	0.207

<r²>	159.896
(<r²>)^1/2	12.645

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)