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	hartrees
Energy at 0K	-192.552220
Energy at 298.15K	-192.553660
HF Energy	-192.552220
Nuclear repulsion energy	121.116027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3074	3023	0.00
2	A₁	1926	1894	0.00
3	A₁	1410	1387	0.00
4	A₁	744	732	0.00
5	B₁	679	668	0.00
6	B₂	3073	3022	3.77
7	B₂	2195	2159	113.14
8	B₂	1486	1462	12.85
9	B₂	1308	1287	6.90
10	E	3144	3092	1.81
10	E	3144	3092	1.81
11	E	983	967	0.61
11	E	983	967	0.61
12	E	794	781	60.37
12	E	794	781	60.37
13	E	568	559	0.01
13	E	568	559	0.01
14	E	341	336	0.21
14	E	341	336	0.21
15	E	156	153	2.74
15	E	156	153	2.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.287
C3	0.000	0.000	-1.287
C4	0.000	0.000	2.609
C5	0.000	0.000	-2.609
H6	0.000	0.934	3.184
H7	0.000	-0.934	3.184
H8	0.934	0.000	-3.184
H9	-0.934	0.000	-3.184

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2867	1.2867	2.6089	2.6089	3.3181	3.3181	3.3181	3.3181
C2	1.2867		2.5734	1.3222	3.8956	2.1147	2.1147	4.5671	4.5671
C3	1.2867	2.5734		3.8956	1.3222	4.5671	4.5671	2.1147	2.1147
C4	2.6089	1.3222	3.8956		5.2178	1.0968	1.0968	5.8676	5.8676
C5	2.6089	3.8956	1.3222	5.2178		5.8676	5.8676	1.0968	1.0968
H6	3.3181	2.1147	4.5671	1.0968	5.8676		1.8679	6.5034	6.5034
H7	3.3181	2.1147	4.5671	1.0968	5.8676	1.8679		6.5034	6.5034
H8	3.3181	4.5671	2.1147	5.8676	1.0968	6.5034	6.5034		1.8679
H9	3.3181	4.5671	2.1147	5.8676	1.0968	6.5034	6.5034	1.8679

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	121.620
C2	C4	H7	121.620	C3	C5	H8	121.620
C3	C5	H9	121.620	H6	C4	H7	116.760
H8	C5	H9	116.760

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: PBEPBEultrafine/6-31G*

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	0.677
2	C	-0.086
3	C	-0.086
4	C	-0.629
5	C	-0.629
6	H	0.188
7	H	0.188
8	H	0.188
9	H	0.188

<r²>	162.087
(<r²>)^1/2	12.731

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)