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	hartrees
Energy at 0K	-192.624080
Energy at 298.15K	-192.625411
HF Energy	-192.624080
Nuclear repulsion energy	121.726927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3049	3014	0.00
2	A₁	1903	1882	0.00
3	A₁	1378	1363	0.00
4	A₁	737	729	0.00
5	B₁	676	669	0.00
6	B₂	3048	3014	1.00
7	B₂	2162	2137	193.42
8	B₂	1460	1444	32.62
9	B₂	1286	1271	8.50
10	E	3120	3085	0.17
10	E	3120	3085	0.17
11	E	963	952	0.02
11	E	963	952	0.02
12	E	802	793	51.98
12	E	802	793	51.98
13	E	515	509	0.80
13	E	515	509	0.80
14	E	322	319	0.11
14	E	322	319	0.11
15	E	146	144	4.81
15	E	146	144	4.81

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	2.596
C5	0.000	0.000	-2.596
H6	0.000	0.933	3.164
H7	0.000	-0.933	3.164
H8	0.933	0.000	-3.164
H9	-0.933	0.000	-3.164

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2798	1.2798	2.5957	2.5957	3.2989	3.2989	3.2989	3.2989
C2	1.2798		2.5597	1.3159	3.8756	2.1027	2.1027	4.5409	4.5409
C3	1.2798	2.5597		3.8756	1.3159	4.5409	4.5409	2.1027	2.1027
C4	2.5957	1.3159	3.8756		5.1915	1.0926	1.0926	5.8350	5.8350
C5	2.5957	3.8756	1.3159	5.1915		5.8350	5.8350	1.0926	1.0926
H6	3.2989	2.1027	4.5409	1.0926	5.8350		1.8662	6.4645	6.4645
H7	3.2989	2.1027	4.5409	1.0926	5.8350	1.8662		6.4645	6.4645
H8	3.2989	4.5409	2.1027	5.8350	1.0926	6.4645	6.4645		1.8662
H9	3.2989	4.5409	2.1027	5.8350	1.0926	6.4645	6.4645	1.8662

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	121.350
C2	C4	H7	121.350	C3	C5	H8	121.350
C3	C5	H9	121.350	H6	C4	H7	117.300
H8	C5	H9	117.300

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: PBEPBEultrafine/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	0.305
2	C	0.422
3	C	0.422
4	C	-1.062
5	C	-1.062
6	H	0.244
7	H	0.244
8	H	0.244
9	H	0.244

<r²>	161.151
(<r²>)^1/2	12.695

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)