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	hartrees
Energy at 0K	-192.794942
Energy at 298.15K	-192.796420
HF Energy	-192.794942
Nuclear repulsion energy	122.688442

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3156	3015	0.00
2	A₁	1980	1891	0.00
3	A₁	1441	1377	0.00
4	A₁	761	727	0.00
5	B₁	700	668	0.00
6	B₂	3155	3014	0.01
7	B₂	2271	2169	272.79
8	B₂	1532	1464	28.36
9	B₂	1333	1273	9.79
10	E	3242	3097	0.01
10	E	3242	3097	0.01
11	E	1018	972	0.03
11	E	1018	972	0.03
12	E	879	840	58.07
12	E	879	840	58.07
13	E	539	515	0.86
13	E	539	515	0.86
14	E	339	324	0.10
14	E	339	324	0.10
15	E	144	138	5.00
15	E	144	138	5.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.272
C3	0.000	0.000	-1.272
C4	0.000	0.000	2.576
C5	0.000	0.000	-2.576
H6	0.000	0.929	3.133
H7	0.000	-0.929	3.133
H8	0.929	0.000	-3.133
H9	-0.929	0.000	-3.133

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2719	1.2719	2.5759	2.5759	3.2679	3.2679	3.2679	3.2679
C2	1.2719		2.5437	1.3041	3.8478	2.0801	2.0801	4.5018	4.5018
C3	1.2719	2.5437		3.8478	1.3041	4.5018	4.5018	2.0801	2.0801
C4	2.5759	1.3041	3.8478		5.1519	1.0831	1.0831	5.7841	5.7841
C5	2.5759	3.8478	1.3041	5.1519		5.7841	5.7841	1.0831	1.0831
H6	3.2679	2.0801	4.5018	1.0831	5.7841		1.8575	6.4024	6.4024
H7	3.2679	2.0801	4.5018	1.0831	5.7841	1.8575		6.4024	6.4024
H8	3.2679	4.5018	2.0801	5.7841	1.0831	6.4024	6.4024		1.8575
H9	3.2679	4.5018	2.0801	5.7841	1.0831	6.4024	6.4024	1.8575

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	120.961
C2	C4	H7	120.961	C3	C5	H8	120.961
C3	C5	H9	120.961	H6	C4	H7	118.078
H8	C5	H9	118.078

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: wB97X-D/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	-0.097
2	C	-0.023
3	C	-0.023
4	C	-0.169
5	C	-0.169
6	H	0.120
7	H	0.120
8	H	0.120
9	H	0.120

<r²>	158.614
(<r²>)^1/2	12.594

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)