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	hartrees
Energy at 0K	-192.860146
Energy at 298.15K	-192.861571
HF Energy	-192.860146
Nuclear repulsion energy	122.077853

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3118	3004	0.00
2	A₁	1948	1876	0.00
3	A₁	1452	1398	0.00
4	A₁	750	722	0.00
5	B₁	701	675	0.00
6	B₂	3117	3002	11.85
7	B₂	2221	2139	146.80
8	B₂	1518	1462	12.68
9	B₂	1330	1281	10.87
10	E	3192	3075	3.47
10	E	3192	3075	3.47
11	E	1015	978	0.17
11	E	1015	978	0.17
12	E	834	804	58.96
12	E	834	804	58.96
13	E	529	510	0.55
13	E	529	510	0.55
14	E	328	316	0.22
14	E	328	316	0.22
15	E	152	146	4.33
15	E	152	146	4.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.276
C3	0.000	0.000	-1.276
C4	0.000	0.000	2.589
C5	0.000	0.000	-2.589
H6	0.000	0.927	3.156
H7	0.000	-0.927	3.156
H8	0.927	0.000	-3.156
H9	-0.927	0.000	-3.156

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2761	1.2761	2.5892	2.5892	3.2896	3.2896	3.2896	3.2896
C2	1.2761		2.5522	1.3131	3.8653	2.0963	2.0963	4.5282	4.5282
C3	1.2761	2.5522		3.8653	1.3131	4.5282	4.5282	2.0963	2.0963
C4	2.5892	1.3131	3.8653		5.1783	1.0870	1.0870	5.8197	5.8197
C5	2.5892	3.8653	1.3131	5.1783		5.8197	5.8197	1.0870	1.0870
H6	3.2896	2.0963	4.5282	1.0870	5.8197		1.8550	6.4470	6.4470
H7	3.2896	2.0963	4.5282	1.0870	5.8197	1.8550		6.4470	6.4470
H8	3.2896	4.5282	2.0963	5.8197	1.0870	6.4470	6.4470		1.8550
H9	3.2896	4.5282	2.0963	5.8197	1.0870	6.4470	6.4470	1.8550

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	121.436
C2	C4	H7	121.436	C3	C5	H8	121.436
C3	C5	H9	121.436	H6	C4	H7	117.129
H8	C5	H9	117.129

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: TPSSh/6-311G*

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	0.063
2	C	-0.040
3	C	-0.040
4	C	-0.463
5	C	-0.463
6	H	0.236
7	H	0.236
8	H	0.236
9	H	0.236

<r²>	160.021
(<r²>)^1/2	12.650

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: TPSSh/6-311G*

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)