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	hartrees
Energy at 0K	-192.565154
Energy at 298.15K	-192.566493
HF Energy	-192.565154
Nuclear repulsion energy	120.783606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3054	3037	0.00
2	A₁	1925	1914	0.00
3	A₁	1356	1348	0.00
4	A₁	742	738	0.00
5	B₁	668	665	0.00
6	B₂	3054	3036	0.43
7	B₂	2194	2181	143.47
8	B₂	1460	1452	23.66
9	B₂	1277	1270	3.77
10	E	3141	3123	0.24
10	E	3141	3123	0.24
11	E	951	945	0.34
11	E	951	945	0.34
12	E	785	781	52.60
12	E	785	781	52.60
13	E	540	537	0.00
13	E	540	537	0.00
14	E	318	316	0.10
14	E	318	316	0.10
15	E	150	149	3.43
15	E	150	149	3.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.290
C3	0.000	0.000	-1.290
C4	0.000	0.000	2.616
C5	0.000	0.000	-2.616
H6	0.000	0.942	3.188
H7	0.000	-0.942	3.188
H8	0.942	0.000	-3.188
H9	-0.942	0.000	-3.188

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2905	1.2905	2.6155	2.6155	3.3242	3.3242	3.3242	3.3242
C2	1.2905		2.5809	1.3250	3.9060	2.1185	2.1185	4.5764	4.5764
C3	1.2905	2.5809		3.9060	1.3250	4.5764	4.5764	2.1185	2.1185
C4	2.6155	1.3250	3.9060		5.2310	1.1023	1.1023	5.8794	5.8794
C5	2.6155	3.9060	1.3250	5.2310		5.8794	5.8794	1.1023	1.1023
H6	3.3242	2.1185	4.5764	1.1023	5.8794		1.8839	6.5136	6.5136
H7	3.3242	2.1185	4.5764	1.1023	5.8794	1.8839		6.5136	6.5136
H8	3.3242	4.5764	2.1185	5.8794	1.1023	6.5136	6.5136		1.8839
H9	3.3242	4.5764	2.1185	5.8794	1.1023	6.5136	6.5136	1.8839

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	121.289
C2	C4	H7	121.289	C3	C5	H8	121.289
C3	C5	H9	121.289	H6	C4	H7	117.422
H8	C5	H9	117.422

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: PBEPBEultrafine/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	0.462
2	C	-0.230
3	C	-0.230
4	C	-0.142
5	C	-0.142
6	H	0.070
7	H	0.070
8	H	0.070
9	H	0.070

<r²>	163.023
(<r²>)^1/2	12.768

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)