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	hartrees
Energy at 0K	-192.616676
Energy at 298.15K
HF Energy	-192.388097
Nuclear repulsion energy	121.183225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	3029	0.00
2	A₁	1936	1863	0.00
3	A₁	1428	1375	0.00
4	A₁	746	718	0.00
5	B₁	688	662	0.00
6	B₂	3147	3029	0.69
7	B₂	2212	2129	190.52
8	B₂	1501	1444	17.95
9	B₂	1316	1267	12.07
10	E	3237	3115	0.22
10	E	3237	3115	0.22
11	E	978	941	0.16
11	E	978	941	0.16
12	E	852	820	51.58
12	E	852	820	51.58
13	E	343	330	0.09
13	E	343	330	0.09
14	E	147	142	5.33
14	E	147	142	5.33
15	E	473i	455i	0.11
15	E	473i	455i	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.287
C3	0.000	0.000	-1.287
C4	0.000	0.000	2.610
C5	0.000	0.000	-2.610
H6	0.000	0.935	3.173
H7	0.000	-0.935	3.173
H8	0.935	0.000	-3.173
H9	-0.935	0.000	-3.173

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2865	1.2865	2.6102	2.6102	3.3082	3.3082	3.3082	3.3082
C2	1.2865		2.5731	1.3237	3.8968	2.1057	2.1057	4.5569	4.5569
C3	1.2865	2.5731		3.8968	1.3237	4.5569	4.5569	2.1057	2.1057
C4	2.6102	1.3237	3.8968		5.2205	1.0911	1.0911	5.8587	5.8587
C5	2.6102	3.8968	1.3237	5.2205		5.8587	5.8587	1.0911	1.0911
H6	3.3082	2.1057	4.5569	1.0911	5.8587		1.8690	6.4831	6.4831
H7	3.3082	2.1057	4.5569	1.0911	5.8587	1.8690		6.4831	6.4831
H8	3.3082	4.5569	2.1057	5.8587	1.0911	6.4831	6.4831		1.8690
H9	3.3082	4.5569	2.1057	5.8587	1.0911	6.4831	6.4831	1.8690

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	121.079
C2	C4	H7	121.079	C3	C5	H8	121.079
C3	C5	H9	121.079	H6	C4	H7	117.842
H8	C5	H9	117.842

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: B2PLYP=FULLultrafine/aug-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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All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)