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	hartrees
Energy at 0K	-192.889532
Energy at 298.15K	-192.890982
HF Energy	-192.889532
Nuclear repulsion energy	122.308901

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3115	3007	0.00
2	A₁	1941	1873	0.00
3	A₁	1441	1391	0.00
4	A₁	750	724	0.00
5	B₁	697	673	0.00
6	B₂	3114	3006	2.63
7	B₂	2207	2130	196.70
8	B₂	1510	1457	20.51
9	B₂	1325	1279	13.38
10	E	3189	3078	0.57
10	E	3189	3078	0.57
11	E	1006	971	0.16
11	E	1006	971	0.16
12	E	849	819	51.81
12	E	849	819	51.81
13	E	529	510	0.68
13	E	529	510	0.68
14	E	331	319	0.10
14	E	331	319	0.10
15	E	150	145	4.95
15	E	150	145	4.95

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	2.584
C5	0.000	0.000	-2.584
H6	0.000	0.927	3.148
H7	0.000	-0.927	3.148
H8	0.927	0.000	-3.148
H9	-0.927	0.000	-3.148

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2740	1.2740	2.5844	2.5844	3.2817	3.2817	3.2817	3.2817
C2	1.2740		2.5480	1.3103	3.8584	2.0908	2.0908	4.5181	4.5181
C3	1.2740	2.5480		3.8584	1.3103	4.5181	4.5181	2.0908	2.0908
C4	2.5844	1.3103	3.8584		5.1687	1.0852	1.0852	5.8068	5.8068
C5	2.5844	3.8584	1.3103	5.1687		5.8068	5.8068	1.0852	1.0852
H6	3.2817	2.0908	4.5181	1.0852	5.8068		1.8547	6.4310	6.4310
H7	3.2817	2.0908	4.5181	1.0852	5.8068	1.8547		6.4310	6.4310
H8	3.2817	4.5181	2.0908	5.8068	1.0852	6.4310	6.4310		1.8547
H9	3.2817	4.5181	2.0908	5.8068	1.0852	6.4310	6.4310	1.8547

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	121.287
C2	C4	H7	121.287	C3	C5	H8	121.287
C3	C5	H9	121.287	H6	C4	H7	117.425
H8	C5	H9	117.425

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: TPSSh/aug-cc-pVTZ

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	0.430
2	C	0.489
3	C	0.489
4	C	-0.935
5	C	-0.935
6	H	0.116
7	H	0.116
8	H	0.116
9	H	0.116

<r²>	159.664
(<r²>)^1/2	12.636

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)