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	hartrees
Energy at 0K	-192.893137
Energy at 298.15K	-192.894571
HF Energy	-192.893137
Nuclear repulsion energy	122.272911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3117	3117	0.00
2	A₁	1943	1943	0.00
3	A₁	1442	1442	0.00
4	A₁	751	751	0.00
5	B₁	697	697	0.00
6	B₂	3116	3116	3.10
7	B₂	2209	2209	186.33
8	B₂	1512	1512	19.34
9	B₂	1326	1326	12.34
10	E	3191	3191	0.65
10	E	3191	3191	0.65
11	E	1005	1005	0.04
11	E	1005	1005	0.04
12	E	848	848	53.01
12	E	848	848	53.01
13	E	528	528	0.67
13	E	528	528	0.67
14	E	331	331	0.14
14	E	331	331	0.14
15	E	150	150	4.73
15	E	150	150	4.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.275
C3	0.000	0.000	-1.275
C4	0.000	0.000	2.585
C5	0.000	0.000	-2.585
H6	0.000	0.927	3.149
H7	0.000	-0.927	3.149
H8	0.927	0.000	-3.149
H9	-0.927	0.000	-3.149

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2746	1.2746	2.5852	2.5852	3.2826	3.2826	3.2826	3.2826
C2	1.2746		2.5492	1.3106	3.8598	2.0912	2.0912	4.5196	4.5196
C3	1.2746	2.5492		3.8598	1.3106	4.5196	4.5196	2.0912	2.0912
C4	2.5852	1.3106	3.8598		5.1704	1.0852	1.0852	5.8086	5.8086
C5	2.5852	3.8598	1.3106	5.1704		5.8086	5.8086	1.0852	1.0852
H6	3.2826	2.0912	4.5196	1.0852	5.8086		1.8546	6.4329	6.4329
H7	3.2826	2.0912	4.5196	1.0852	5.8086	1.8546		6.4329	6.4329
H8	3.2826	4.5196	2.0912	5.8086	1.0852	6.4329	6.4329		1.8546
H9	3.2826	4.5196	2.0912	5.8086	1.0852	6.4329	6.4329	1.8546

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	121.297
C2	C4	H7	121.297	C3	C5	H8	121.297
C3	C5	H9	121.297	H6	C4	H7	117.406
H8	C5	H9	117.406

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: TPSSh/Def2TZVPP

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	-0.055
2	C	0.014
3	C	0.014
4	C	-0.182
5	C	-0.182
6	H	0.098
7	H	0.098
8	H	0.098
9	H	0.098

<r²>	159.693
(<r²>)^1/2	12.637

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: TPSSh/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)