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	hartrees
Energy at 0K	-192.744657
Energy at 298.15K	-192.746030
HF Energy	-192.744657
Nuclear repulsion energy	121.960446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3059	3019	0.00
2	A₁	1907	1882	0.00
3	A₁	1403	1384	0.00
4	A₁	739	729	0.00
5	B₁	680	671	0.00
6	B₂	3058	3018	6.23
7	B₂	2168	2140	180.25
8	B₂	1473	1454	24.60
9	B₂	1298	1281	12.57
10	E	3129	3088	1.32
10	E	3129	3088	1.32
11	E	981	968	0.03
11	E	981	968	0.03
12	E	811	801	53.01
12	E	811	801	53.01
13	E	534	527	0.65
13	E	534	527	0.65
14	E	327	322	0.04
14	E	327	322	0.04
15	E	144	142	4.77
15	E	144	142	4.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.277
C3	0.000	0.000	-1.277
C4	0.000	0.000	2.592
C5	0.000	0.000	-2.592
H6	0.000	0.929	3.159
H7	0.000	-0.929	3.159
H8	0.929	0.000	-3.159
H9	-0.929	0.000	-3.159

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2770	1.2770	2.5915	2.5915	3.2929	3.2929	3.2929	3.2929
C2	1.2770		2.5540	1.3145	3.8685	2.0989	2.0989	4.5323	4.5323
C3	1.2770	2.5540		3.8685	1.3145	4.5323	4.5323	2.0989	2.0989
C4	2.5915	1.3145	3.8685		5.1830	1.0886	1.0886	5.8252	5.8252
C5	2.5915	3.8685	1.3145	5.1830		5.8252	5.8252	1.0886	1.0886
H6	3.2929	2.0989	4.5323	1.0886	5.8252		1.8579	6.4534	6.4534
H7	3.2929	2.0989	4.5323	1.0886	5.8252	1.8579		6.4534	6.4534
H8	3.2929	4.5323	2.0989	5.8252	1.0886	6.4534	6.4534		1.8579
H9	3.2929	4.5323	2.0989	5.8252	1.0886	6.4534	6.4534	1.8579

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	121.425
C2	C4	H7	121.425	C3	C5	H8	121.425
C3	C5	H9	121.425	H6	C4	H7	117.150
H8	C5	H9	117.150

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.665
2	C	0.677
3	C	0.677
4	C	-0.662
5	C	-0.662
6	H	0.159
7	H	0.159
8	H	0.159
9	H	0.159

<r²>	160.626
(<r²>)^1/2	12.674

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)