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	hartrees
Energy at 0K	-192.740199
Energy at 298.15K
HF Energy	-192.740199
Nuclear repulsion energy	121.783294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3157	3157	0.00
2	A₁	1984	1984	0.00
3	A₁	1424	1424	0.00
4	A₁	760	760	0.00
5	B₁	695	695	0.00
6	B₂	3156	3156	0.41
7	B₂	2284	2284	269.02
8	B₂	1523	1523	29.61
9	B₂	1326	1326	8.76
10	E	3251	3251	0.17
10	E	3251	3251	0.17
11	E	985	985	0.25
11	E	985	985	0.25
12	E	885	885	55.86
12	E	885	885	55.86
13	E	364	364	0.14
13	E	364	364	0.14
14	E	160	160	5.66
14	E	160	160	5.66
15	E	359i	359i	0.00
15	E	359i	359i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.281
C3	0.000	0.000	-1.281
C4	0.000	0.000	2.595
C5	0.000	0.000	-2.595
H6	0.000	0.935	3.156
H7	0.000	-0.935	3.156
H8	0.935	0.000	-3.156
H9	-0.935	0.000	-3.156

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2814	1.2814	2.5953	2.5953	3.2920	3.2920	3.2920	3.2920
C2	1.2814		2.5629	1.3139	3.8767	2.0952	2.0952	4.5352	4.5352
C3	1.2814	2.5629		3.8767	1.3139	4.5352	4.5352	2.0952	2.0952
C4	2.5953	1.3139	3.8767		5.1906	1.0905	1.0905	5.8272	5.8272
C5	2.5953	3.8767	1.3139	5.1906		5.8272	5.8272	1.0905	1.0905
H6	3.2920	2.0952	4.5352	1.0905	5.8272		1.8703	6.4497	6.4497
H7	3.2920	2.0952	4.5352	1.0905	5.8272	1.8703		6.4497	6.4497
H8	3.2920	4.5352	2.0952	5.8272	1.0905	6.4497	6.4497		1.8703
H9	3.2920	4.5352	2.0952	5.8272	1.0905	6.4497	6.4497	1.8703

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	120.961
C2	C4	H7	120.961	C3	C5	H8	120.961
C3	C5	H9	120.961	H6	C4	H7	118.077
H8	C5	H9	118.077

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: wB97X-D/daug-cc-pVDZ

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	3.638
2	C	-0.679
3	C	-0.679
4	C	0.058
5	C	0.058
6	H	-0.599
7	H	-0.599
8	H	-0.599
9	H	-0.599

<r²>	160.827
(<r²>)^1/2	12.682

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: wB97X-D/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)