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	hartrees
Energy at 0K	-192.884311
Energy at 298.15K	-192.885750
HF Energy	-192.884311
Nuclear repulsion energy	122.245753

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3118	3005	0.00
2	A₁	1948	1877	0.00
3	A₁	1445	1393	0.00
4	A₁	753	726	0.00
5	B₁	698	673	0.00
6	B₂	3117	3004	2.93
7	B₂	2220	2139	179.41
8	B₂	1514	1459	18.78
9	B₂	1330	1281	12.58
10	E	3193	3077	0.84
10	E	3193	3077	0.84
11	E	1008	971	0.08
11	E	1008	971	0.08
12	E	849	819	60.58
12	E	849	819	60.58
13	E	527	507	0.61
13	E	527	507	0.61
14	E	329	317	0.21
14	E	329	317	0.21
15	E	150	144	4.90
15	E	150	144	4.90

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	0.928	3.150
H7	0.000	-0.928	3.150
H8	0.928	0.000	-3.150
H9	-0.928	0.000	-3.150

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2746	1.2746	2.5855	2.5855	3.2840	3.2840	3.2840	3.2840
C2	1.2746		2.5492	1.3109	3.8601	2.0926	2.0926	4.5210	4.5210
C3	1.2746	2.5492		3.8601	1.3109	4.5210	4.5210	2.0926	2.0926
C4	2.5855	1.3109	3.8601		5.1710	1.0861	1.0861	5.8103	5.8103
C5	2.5855	3.8601	1.3109	5.1710		5.8103	5.8103	1.0861	1.0861
H6	3.2840	2.0926	4.5210	1.0861	5.8103		1.8555	6.4356	6.4356
H7	3.2840	2.0926	4.5210	1.0861	5.8103	1.8555		6.4356	6.4356
H8	3.2840	4.5210	2.0926	5.8103	1.0861	6.4356	6.4356		1.8555
H9	3.2840	4.5210	2.0926	5.8103	1.0861	6.4356	6.4356	1.8555

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	121.330
C2	C4	H7	121.330	C3	C5	H8	121.330
C3	C5	H9	121.330	H6	C4	H7	117.340
H8	C5	H9	117.340

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: TPSSh/TZVP

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	0.016
2	C	0.052
3	C	0.052
4	C	-0.343
5	C	-0.343
6	H	0.142
7	H	0.142
8	H	0.142
9	H	0.142

<r²>	159.738
(<r²>)^1/2	12.639

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: TPSSh/TZVP

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)