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	hartrees
Energy at 0K	-192.630632
Energy at 298.15K	-192.632007
HF Energy	-192.408984
Nuclear repulsion energy	122.005409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3144	3144	0.00
2	A₁	1943	1943	0.00
3	A₁	1455	1455	0.00
4	A₁	747	747	0.00
5	B₁	702	702	0.00
6	B₂	3143	3143	4.49
7	B₂	2214	2214	145.41
8	B₂	1520	1520	9.83
9	B₂	1326	1326	9.02
10	E	3223	3223	2.01
10	E	3223	3223	2.01
11	E	1020	1020	0.26
11	E	1020	1020	0.26
12	E	837	837	59.49
12	E	837	837	59.49
13	E	498	498	0.40
13	E	498	498	0.40
14	E	325	325	0.21
14	E	325	325	0.21
15	E	152	152	4.18
15	E	152	152	4.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.277
C3	0.000	0.000	-1.277
C4	0.000	0.000	2.592
C5	0.000	0.000	-2.592
H6	0.000	0.927	3.157
H7	0.000	-0.927	3.157
H8	0.927	0.000	-3.157
H9	-0.927	0.000	-3.157

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2771	1.2771	2.5917	2.5917	3.2900	3.2900	3.2900	3.2900
C2	1.2771		2.5542	1.3146	3.8688	2.0957	2.0957	4.5297	4.5297
C3	1.2771	2.5542		3.8688	1.3146	4.5297	4.5297	2.0957	2.0957
C4	2.5917	1.3146	3.8688		5.1834	1.0854	1.0854	5.8227	5.8227
C5	2.5917	3.8688	1.3146	5.1834		5.8227	5.8227	1.0854	1.0854
H6	3.2900	2.0957	4.5297	1.0854	5.8227		1.8534	6.4481	6.4481
H7	3.2900	2.0957	4.5297	1.0854	5.8227	1.8534		6.4481	6.4481
H8	3.2900	4.5297	2.0957	5.8227	1.0854	6.4481	6.4481		1.8534
H9	3.2900	4.5297	2.0957	5.8227	1.0854	6.4481	6.4481	1.8534

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	121.373
C2	C4	H7	121.373	C3	C5	H8	121.373
C3	C5	H9	121.373	H6	C4	H7	117.254
H8	C5	H9	117.254

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: B2PLYP/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	0.142
2	C	-0.078
3	C	-0.078
4	C	-0.474
5	C	-0.474
6	H	0.240
7	H	0.240
8	H	0.240
9	H	0.240

<r²>	160.456
(<r²>)^1/2	12.667

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: B2PLYP/6-311G*

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)