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	hartrees
Energy at 0K	-190.334898
Energy at 298.15K	-190.335904
HF Energy	-190.334898
Nuclear repulsion energy	120.287456

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3275	3275	0.00
2	A₁	2023	2023	0.00
3	A₁	1530	1530	0.00
4	A₁	768	768	0.00
5	B₁	724	724	0.00
6	B₂	3275	3275	97.02
7	B₂	2272	2272	42.95
8	B₂	1587	1587	7.27
9	B₂	1383	1383	1.62
10	E	3409	3409	1.18
10	E	3409	3409	1.18
11	E	1055	1055	0.64
11	E	1055	1055	0.64
12	E	838	838	30.74
12	E	838	838	30.74
13	E	523	523	0.20
13	E	523	523	0.20
14	E	306	306	0.12
14	E	306	306	0.12
15	E	144	144	1.19
15	E	144	144	1.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.294
C3	0.000	0.000	-1.294
C4	0.000	0.000	2.626
C5	0.000	0.000	-2.626
H6	0.000	0.940	3.210
H7	0.000	-0.940	3.210
H8	0.940	0.000	-3.210
H9	-0.940	0.000	-3.210

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2938	1.2938	2.6259	2.6259	3.3450	3.3450	3.3450	3.3450
C2	1.2938		2.5875	1.3321	3.9197	2.1345	2.1345	4.6011	4.6011
C3	1.2938	2.5875		3.9197	1.3321	4.6011	4.6011	2.1345	2.1345
C4	2.6259	1.3321	3.9197		5.2518	1.1067	1.1067	5.9114	5.9114
C5	2.6259	3.9197	1.3321	5.2518		5.9114	5.9114	1.1067	1.1067
H6	3.3450	2.1345	4.6011	1.1067	5.9114		1.8796	6.5567	6.5567
H7	3.3450	2.1345	4.6011	1.1067	5.9114	1.8796		6.5567	6.5567
H8	3.3450	4.6011	2.1345	5.9114	1.1067	6.5567	6.5567		1.8796
H9	3.3450	4.6011	2.1345	5.9114	1.1067	6.5567	6.5567	1.8796

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	121.874
C2	C4	H7	121.874	C3	C5	H8	121.874
C3	C5	H9	121.874	H6	C4	H7	116.252
H8	C5	H9	116.252

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: B97D3/STO-3G

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	-0.054
2	C	0.000
3	C	0.000
4	C	-0.164
5	C	-0.164
6	H	0.095
7	H	0.095
8	H	0.095
9	H	0.095

<r²>	163.182
(<r²>)^1/2	12.774

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: B97D3/STO-3G

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)