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	hartrees
Energy at 0K	-192.657396
Energy at 298.15K
HF Energy	-192.409028
Nuclear repulsion energy	122.036633

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3144	3144	0.00
2	A₁	1944	1944	0.00
3	A₁	1455	1455	0.00
4	A₁	747	747	0.00
5	B₁	703	703	0.00
6	B₂	3143	3143	4.41
7	B₂	2217	2217	145.92
8	B₂	1520	1520	10.03
9	B₂	1327	1327	8.96
10	E	3223	3223	1.98
10	E	3223	3223	1.98
11	E	1021	1021	0.26
11	E	1021	1021	0.26
12	E	838	838	59.53
12	E	838	838	59.53
13	E	513	513	0.44
13	E	513	513	0.44
14	E	330	330	0.18
14	E	330	330	0.18
15	E	154	154	4.20
15	E	154	154	4.20

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	2.591
C5	0.000	0.000	-2.591
H6	0.000	0.927	3.156
H7	0.000	-0.927	3.156
H8	0.927	0.000	-3.156
H9	-0.927	0.000	-3.156

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2767	1.2767	2.5910	2.5910	3.2893	3.2893	3.2893	3.2893
C2	1.2767		2.5534	1.3143	3.8677	2.0953	2.0953	4.5286	4.5286
C3	1.2767	2.5534		3.8677	1.3143	4.5286	4.5286	2.0953	2.0953
C4	2.5910	1.3143	3.8677		5.1820	1.0853	1.0853	5.8212	5.8212
C5	2.5910	3.8677	1.3143	5.1820		5.8212	5.8212	1.0853	1.0853
H6	3.2893	2.0953	4.5286	1.0853	5.8212		1.8531	6.4467	6.4467
H7	3.2893	2.0953	4.5286	1.0853	5.8212	1.8531		6.4467	6.4467
H8	3.2893	4.5286	2.0953	5.8212	1.0853	6.4467	6.4467		1.8531
H9	3.2893	4.5286	2.0953	5.8212	1.0853	6.4467	6.4467	1.8531

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	121.378
C2	C4	H7	121.378	C3	C5	H8	121.378
C3	C5	H9	121.378	H6	C4	H7	117.243
H8	C5	H9	117.243

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: B2PLYP=FULLultrafine/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)