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	hartrees
Energy at 0K	-192.706113
Energy at 298.15K	-192.707772
HF Energy	-192.706113
Nuclear repulsion energy	122.037271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3176	3008	0.00
2	A₁	2008	1902	0.00
3	A₁	1459	1382	0.00
4	A₁	772	731	0.00
5	B₁	707	669	0.00
6	B₂	3175	3007	0.39
7	B₂	2311	2189	171.64
8	B₂	1553	1470	8.97
9	B₂	1350	1278	7.31
10	E	3256	3084	0.34
10	E	3256	3084	0.34
11	E	1024	970	0.21
11	E	1024	970	0.21
12	E	890	843	60.90
12	E	890	843	60.90
13	E	607	574	0.08
13	E	607	574	0.08
14	E	366	346	0.14
14	E	366	346	0.14
15	E	161	152	3.01
15	E	161	152	3.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.280
C3	0.000	0.000	-1.280
C4	0.000	0.000	2.590
C5	0.000	0.000	-2.590
H6	0.000	0.929	3.153
H7	0.000	-0.929	3.153
H8	0.929	0.000	-3.153
H9	-0.929	0.000	-3.153

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2797	1.2797	2.5901	2.5901	3.2873	3.2873	3.2873	3.2873
C2	1.2797		2.5594	1.3104	3.8698	2.0913	2.0913	4.5293	4.5293
C3	1.2797	2.5594		3.8698	1.3104	4.5293	4.5293	2.0913	2.0913
C4	2.5901	1.3104	3.8698		5.1801	1.0865	1.0865	5.8180	5.8180
C5	2.5901	3.8698	1.3104	5.1801		5.8180	5.8180	1.0865	1.0865
H6	3.2873	2.0913	4.5293	1.0865	5.8180		1.8583	6.4419	6.4419
H7	3.2873	2.0913	4.5293	1.0865	5.8180	1.8583		6.4419	6.4419
H8	3.2873	4.5293	2.0913	5.8180	1.0865	6.4419	6.4419		1.8583
H9	3.2873	4.5293	2.0913	5.8180	1.0865	6.4419	6.4419	1.8583

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	121.221
C2	C4	H7	121.221	C3	C5	H8	121.221
C3	C5	H9	121.221	H6	C4	H7	117.559
H8	C5	H9	117.559

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: M06-2X/6-31G*

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	0.709
2	C	-0.144
3	C	-0.144
4	C	-0.610
5	C	-0.610
6	H	0.200
7	H	0.200
8	H	0.200
9	H	0.200

<r²>	159.925
(<r²>)^1/2	12.646

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)