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	hartrees
Energy at 0K	-191.492918
Energy at 298.15K	-191.494299
HF Energy	-191.492918
Nuclear repulsion energy	121.345055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3060	3032	0.00
2	A₁	1923	1906	0.00
3	A₁	1441	1428	0.00
4	A₁	740	733	0.00
5	B₁	692	686	0.00
6	B₂	3059	3031	0.17
7	B₂	2212	2192	101.43
8	B₂	1490	1476	14.64
9	B₂	1323	1311	6.46
10	E	3131	3102	1.31
10	E	3131	3102	1.31
11	E	1013	1004	2.60
11	E	1013	1004	2.60
12	E	836	828	78.78
12	E	836	828	78.78
13	E	545	540	0.38
13	E	545	540	0.38
14	E	315	312	0.33
14	E	315	312	0.33
15	E	142	141	4.13
15	E	142	141	4.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.283
C3	0.000	0.000	-1.283
C4	0.000	0.000	2.604
C5	0.000	0.000	-2.604
H6	0.000	0.934	3.178
H7	0.000	-0.934	3.178
H8	0.934	0.000	-3.178
H9	-0.934	0.000	-3.178

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2830	1.2830	2.6036	2.6036	3.3126	3.3126	3.3126	3.3126
C2	1.2830		2.5660	1.3206	3.8866	2.1128	2.1128	4.5579	4.5579
C3	1.2830	2.5660		3.8866	1.3206	4.5579	4.5579	2.1128	2.1128
C4	2.6036	1.3206	3.8866		5.2072	1.0963	1.0963	5.8568	5.8568
C5	2.6036	3.8866	1.3206	5.2072		5.8568	5.8568	1.0963	1.0963
H6	3.3126	2.1128	4.5579	1.0963	5.8568		1.8671	6.4923	6.4923
H7	3.3126	2.1128	4.5579	1.0963	5.8568	1.8671		6.4923	6.4923
H8	3.3126	4.5579	2.1128	5.8568	1.0963	6.4923	6.4923		1.8671
H9	3.3126	4.5579	2.1128	5.8568	1.0963	6.4923	6.4923	1.8671

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	121.618
C2	C4	H7	121.618	C3	C5	H8	121.618
C3	C5	H9	121.618	H6	C4	H7	116.765
H8	C5	H9	116.765

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: PBEPBEultrafine/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	-0.279
2	C	0.098
3	C	0.098
4	C	-0.430
5	C	-0.430
6	H	0.236
7	H	0.236
8	H	0.236
9	H	0.236

<r²>	161.604
(<r²>)^1/2	12.712

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)