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	hartrees
Energy at 0K	-192.701754
Energy at 298.15K	-192.703199
HF Energy	-192.444476
Nuclear repulsion energy	122.271642

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3146	3146	0.00
2	A₁	1937	1937	0.00
3	A₁	1447	1447	0.00
4	A₁	749	749	0.00
5	B₁	698	698	0.00
6	B₂	3145	3145	0.45
7	B₂	2204	2204	191.03
8	B₂	1515	1515	16.77
9	B₂	1324	1324	12.15
10	E	3226	3226	0.11
10	E	3226	3226	0.11
11	E	1014	1014	0.02
11	E	1014	1014	0.02
12	E	853	853	54.66
12	E	853	853	54.66
13	E	529	529	0.72
13	E	529	529	0.72
14	E	332	332	0.10
14	E	332	332	0.10
15	E	150	150	4.63
15	E	150	150	4.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.275
C3	0.000	0.000	-1.275
C4	0.000	0.000	2.587
C5	0.000	0.000	-2.587
H6	0.000	0.926	3.146
H7	0.000	-0.926	3.146
H8	0.926	0.000	-3.146
H9	-0.926	0.000	-3.146

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2749	1.2749	2.5867	2.5867	3.2797	3.2797	3.2797	3.2797
C2	1.2749		2.5499	1.3117	3.8616	2.0879	2.0879	4.5171	4.5171
C3	1.2749	2.5499		3.8616	1.3117	4.5171	4.5171	2.0879	2.0879
C4	2.5867	1.3117	3.8616		5.1733	1.0821	1.0821	5.8072	5.8072
C5	2.5867	3.8616	1.3117	5.1733		5.8072	5.8072	1.0821	1.0821
H6	3.2797	2.0879	4.5171	1.0821	5.8072		1.8525	6.4272	6.4272
H7	3.2797	2.0879	4.5171	1.0821	5.8072	1.8525		6.4272	6.4272
H8	3.2797	4.5171	2.0879	5.8072	1.0821	6.4272	6.4272		1.8525
H9	3.2797	4.5171	2.0879	5.8072	1.0821	6.4272	6.4272	1.8525

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	121.135
C2	C4	H7	121.135	C3	C5	H8	121.135
C3	C5	H9	121.135	H6	C4	H7	117.730
H8	C5	H9	117.730

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: B2PLYP/Def2TZVPP

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	-0.089
2	C	0.003
3	C	0.003
4	C	-0.191
5	C	-0.191
6	H	0.116
7	H	0.116
8	H	0.116
9	H	0.116

<r²>	160.009
(<r²>)^1/2	12.649

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)