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	hartrees
Energy at 0K	-192.790799
Energy at 298.15K	-192.792292
HF Energy	-192.790799
Nuclear repulsion energy	122.748602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3152	3015	0.00
2	A₁	1978	1892	0.00
3	A₁	1442	1379	0.00
4	A₁	760	727	0.00
5	B₁	700	669	0.00
6	B₂	3151	3014	0.17
7	B₂	2269	2170	281.19
8	B₂	1531	1464	29.20
9	B₂	1332	1275	11.05
10	E	3236	3096	0.07
10	E	3236	3096	0.07
11	E	1017	973	0.16
11	E	1017	973	0.16
12	E	880	841	54.80
12	E	880	841	54.80
13	E	540	516	0.96
13	E	540	516	0.96
14	E	339	324	0.06
14	E	339	324	0.06
15	E	144	138	5.18
15	E	144	138	5.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.271
C3	0.000	0.000	-1.271
C4	0.000	0.000	2.575
C5	0.000	0.000	-2.575
H6	0.000	0.928	3.132
H7	0.000	-0.928	3.132
H8	0.928	0.000	-3.132
H9	-0.928	0.000	-3.132

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2711	1.2711	2.5747	2.5747	3.2663	3.2663	3.2663	3.2663
C2	1.2711		2.5421	1.3036	3.8458	2.0793	2.0793	4.4994	4.4994
C3	1.2711	2.5421		3.8458	1.3036	4.4994	4.4994	2.0793	2.0793
C4	2.5747	1.3036	3.8458		5.1494	1.0826	1.0826	5.7812	5.7812
C5	2.5747	3.8458	1.3036	5.1494		5.7812	5.7812	1.0826	1.0826
H6	3.2663	2.0793	4.4994	1.0826	5.7812		1.8569	6.3992	6.3992
H7	3.2663	2.0793	4.4994	1.0826	5.7812	1.8569		6.3992	6.3992
H8	3.2663	4.4994	2.0793	5.7812	1.0826	6.3992	6.3992		1.8569
H9	3.2663	4.4994	2.0793	5.7812	1.0826	6.3992	6.3992	1.8569

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	120.952
C2	C4	H7	120.952	C3	C5	H8	120.952
C3	C5	H9	120.952	H6	C4	H7	118.096
H8	C5	H9	118.096

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: wB97X-D/aug-cc-pVTZ

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	0.575
2	C	0.501
3	C	0.501
4	C	-1.304
5	C	-1.304
6	H	0.258
7	H	0.258
8	H	0.258
9	H	0.258

<r²>	158.496
(<r²>)^1/2	12.590

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)