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	hartrees
Energy at 0K	-191.460789
Energy at 298.15K	-191.461935
HF Energy	-191.308426
Nuclear repulsion energy	121.948422

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3154	3154	0.00
2	A₁	1953	1953	0.00
3	A₁	1513	1513	0.00
4	A₁	751	751	0.00
5	B₁	721	721	0.00
6	B₂	3153	3153	0.42
7	B₂	2252	2252	103.78
8	B₂	1551	1551	5.21
9	B₂	1352	1352	9.14
10	E	3226	3226	1.94
10	E	3226	3226	1.94
11	E	1074	1074	1.47
11	E	1074	1074	1.47
12	E	901	901	72.09
12	E	901	901	72.09
13	E	414	414	0.02
13	E	414	414	0.02
14	E	281	281	0.54
14	E	281	281	0.54
15	E	137	137	3.53
15	E	137	137	3.53

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	2.593
C5	0.000	0.000	-2.593
H6	0.000	0.924	3.163
H7	0.000	-0.924	3.163
H8	0.924	0.000	-3.163
H9	-0.924	0.000	-3.163

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2770	1.2770	2.5928	2.5928	3.2948	3.2948	3.2948	3.2948
C2	1.2770		2.5540	1.3158	3.8698	2.0998	2.0998	4.5347	4.5347
C3	1.2770	2.5540		3.8698	1.3158	4.5347	4.5347	2.0998	2.0998
C4	2.5928	1.3158	3.8698		5.1856	1.0856	1.0856	5.8290	5.8290
C5	2.5928	3.8698	1.3158	5.1856		5.8290	5.8290	1.0856	1.0856
H6	3.2948	2.0998	4.5347	1.0856	5.8290		1.8481	6.4586	6.4586
H7	3.2948	2.0998	4.5347	1.0856	5.8290	1.8481		6.4586	6.4586
H8	3.2948	4.5347	2.0998	5.8290	1.0856	6.4586	6.4586		1.8481
H9	3.2948	4.5347	2.0998	5.8290	1.0856	6.4586	6.4586	1.8481

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	121.658
C2	C4	H7	121.658	C3	C5	H8	121.658
C3	C5	H9	121.658	H6	C4	H7	116.685
H8	C5	H9	116.685

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: B2PLYP/3-21G

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	-0.402
2	C	0.099
3	C	0.099
4	C	-0.343
5	C	-0.343
6	H	0.223
7	H	0.223
8	H	0.223
9	H	0.223

<r²>	160.564
(<r²>)^1/2	12.671

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: B2PLYP/3-21G

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)