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	hartrees
Energy at 0K	-192.575183
Energy at 298.15K
HF Energy	-192.575183
Nuclear repulsion energy	120.830673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3056	3056	0.00
2	A₁	1911	1911	0.00
3	A₁	1363	1363	0.00
4	A₁	737	737	0.00
5	B₁	667	667	0.00
6	B₂	3055	3055	1.15
7	B₂	2183	2183	182.69
8	B₂	1454	1454	32.24
9	B₂	1280	1280	6.76
10	E	3139	3139	0.35
10	E	3139	3139	0.35
11	E	932	932	0.03
11	E	932	932	0.03
12	E	812	812	52.64
12	E	812	812	52.64
13	E	340	340	0.07
13	E	340	340	0.07
14	E	146	146	5.22
14	E	146	146	5.22
15	E	398i	398i	0.06
15	E	398i	398i	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.290
C3	0.000	0.000	-1.290
C4	0.000	0.000	2.615
C5	0.000	0.000	-2.615
H6	0.000	0.939	3.188
H7	0.000	-0.939	3.188
H8	0.939	0.000	-3.188
H9	-0.939	0.000	-3.188

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2897	1.2897	2.6154	2.6154	3.3231	3.3231	3.3231	3.3231
C2	1.2897		2.5793	1.3257	3.9050	2.1176	2.1176	4.5748	4.5748
C3	1.2897	2.5793		3.9050	1.3257	4.5748	4.5748	2.1176	2.1176
C4	2.6154	1.3257	3.9050		5.2308	1.0995	1.0995	5.8786	5.8786
C5	2.6154	3.9050	1.3257	5.2308		5.8786	5.8786	1.0995	1.0995
H6	3.3231	2.1176	4.5748	1.0995	5.8786		1.8776	6.5123	6.5123
H7	3.3231	2.1176	4.5748	1.0995	5.8786	1.8776		6.5123	6.5123
H8	3.3231	4.5748	2.1176	5.8786	1.0995	6.5123	6.5123		1.8776
H9	3.3231	4.5748	2.1176	5.8786	1.0995	6.5123	6.5123	1.8776

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	121.372
C2	C4	H7	121.372	C3	C5	H8	121.372
C3	C5	H9	121.372	H6	C4	H7	117.257
H8	C5	H9	117.257

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: PBEPBE/daug-cc-pVDZ

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	3.121
2	C	-0.540
3	C	-0.540
4	C	0.416
5	C	0.416
6	H	-0.719
7	H	-0.719
8	H	-0.719
9	H	-0.719

<r²>	163.365
(<r²>)^1/2	12.781

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: PBEPBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)