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	hartrees
Energy at 0K	-192.618213
Energy at 298.15K	-192.619586
HF Energy	-192.618213
Nuclear repulsion energy	121.742251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3048	3048	0.00
2	A₁	1907	1907	0.00
3	A₁	1378	1378	0.00
4	A₁	738	738	0.00
5	B₁	676	676	0.00
6	B₂	3047	3047	0.95
7	B₂	2169	2169	192.25
8	B₂	1461	1461	32.85
9	B₂	1287	1287	8.12
10	E	3119	3119	0.18
10	E	3119	3119	0.18
11	E	963	963	0.00
11	E	963	963	0.00
12	E	803	803	54.13
12	E	803	803	54.13
13	E	535	535	0.75
13	E	535	535	0.75
14	E	330	330	0.05
14	E	330	330	0.05
15	E	146	146	4.86
15	E	146	146	4.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.279
C3	0.000	0.000	-1.279
C4	0.000	0.000	2.595
C5	0.000	0.000	-2.595
H6	0.000	0.932	3.165
H7	0.000	-0.932	3.165
H8	0.932	0.000	-3.165
H9	-0.932	0.000	-3.165

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2795	1.2795	2.5953	2.5953	3.2993	3.2993	3.2993	3.2993
C2	1.2795		2.5590	1.3158	3.8748	2.1033	2.1033	4.5411	4.5411
C3	1.2795	2.5590		3.8748	1.3158	4.5411	4.5411	2.1033	2.1033
C4	2.5953	1.3158	3.8748		5.1905	1.0927	1.0927	5.8351	5.8351
C5	2.5953	3.8748	1.3158	5.1905		5.8351	5.8351	1.0927	1.0927
H6	3.2993	2.1033	4.5411	1.0927	5.8351		1.8649	6.4656	6.4656
H7	3.2993	2.1033	4.5411	1.0927	5.8351	1.8649		6.4656	6.4656
H8	3.2993	4.5411	2.1033	5.8351	1.0927	6.4656	6.4656		1.8649
H9	3.2993	4.5411	2.1033	5.8351	1.0927	6.4656	6.4656	1.8649

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	121.417
C2	C4	H7	121.417	C3	C5	H8	121.417
C3	C5	H9	121.417	H6	C4	H7	117.166
H8	C5	H9	117.166

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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	-0.724
2	C	0.612
3	C	0.612
4	C	-0.557
5	C	-0.557
6	H	0.153
7	H	0.153
8	H	0.153
9	H	0.153

<r²>	161.126
(<r²>)^1/2	12.694

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)