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	hartrees
Energy at 0K	-30.533732
Energy at 298.15K	-30.535683
HF Energy	-30.533732
Nuclear repulsion energy	60.441718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3132	3132	0.00
2	A₁	1938	1938	0.00
3	A₁	1443	1443	0.00
4	A₁	744	744	0.00
5	B₁	697	697	0.00
6	B₂	3131	3131	23.51
7	B₂	2208	2208	232.85
8	B₂	1518	1518	20.41
9	B₂	1314	1314	17.93
10	E	3221	3221	4.04
10	E	3221	3221	4.04
11	E	1034	1034	0.01
11	E	1034	1034	0.01
12	E	874	874	33.19
12	E	874	874	33.19
13	E	839	839	36.35
13	E	839	839	36.35
14	E	388	388	0.00
14	E	388	388	0.00
15	E	177	177	5.24
15	E	177	177	5.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.283
C3	0.000	0.000	-1.283
C4	0.000	0.000	2.600
C5	0.000	0.000	-2.600
H6	0.000	0.934	3.161
H7	0.000	-0.934	3.161
H8	0.934	0.000	-3.161
H9	-0.934	0.000	-3.161

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2828	1.2828	2.6003	2.6003	3.2963	3.2963	3.2963	3.2963
C2	1.2828		2.5656	1.3175	3.8831	2.0978	2.0978	4.5411	4.5411
C3	1.2828	2.5656		3.8831	1.3175	4.5411	4.5411	2.0978	2.0978
C4	2.6003	1.3175	3.8831		5.2006	1.0893	1.0893	5.8367	5.8367
C5	2.6003	3.8831	1.3175	5.2006		5.8367	5.8367	1.0893	1.0893
H6	3.2963	2.0978	4.5411	1.0893	5.8367		1.8675	6.4589	6.4589
H7	3.2963	2.0978	4.5411	1.0893	5.8367	1.8675		6.4589	6.4589
H8	3.2963	4.5411	2.0978	5.8367	1.0893	6.4589	6.4589		1.8675
H9	3.2963	4.5411	2.0978	5.8367	1.0893	6.4589	6.4589	1.8675

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	120.995
C2	C4	H7	120.995	C3	C5	H8	120.995
C3	C5	H9	120.995	H6	C4	H7	118.010
H8	C5	H9	118.010

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: wB97X-D/CEP-121G*

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	3.943
2	C	-1.223
3	C	-1.223
4	C	-1.156
5	C	-1.156
6	H	0.204
7	H	0.204
8	H	0.204
9	H	0.204

<r²>	127.357
(<r²>)^1/2	11.285

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: wB97X-D/CEP-121G*

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)