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	hartrees
Energy at 0K	-192.628184
Energy at 298.15K	-192.629658
HF Energy	-192.628184
Nuclear repulsion energy	122.574009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3138	3138	0.00
2	A₁	1971	1971	0.00
3	A₁	1424	1424	0.00
4	A₁	760	760	0.00
5	B₁	698	698	0.00
6	B₂	3136	3136	0.04
7	B₂	2241	2241	246.09
8	B₂	1516	1516	30.49
9	B₂	1325	1325	8.65
10	E	3217	3217	0.00
10	E	3217	3217	0.00
11	E	998	998	0.06
11	E	998	998	0.06
12	E	858	858	54.33
12	E	858	858	54.33
13	E	541	541	0.95
13	E	541	541	0.95
14	E	341	341	0.08
14	E	341	341	0.08
15	E	150	150	5.10
15	E	150	150	5.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.272
C3	0.000	0.000	-1.272
C4	0.000	0.000	2.578
C5	0.000	0.000	-2.578
H6	0.000	0.928	3.139
H7	0.000	-0.928	3.139
H8	0.928	0.000	-3.139
H9	-0.928	0.000	-3.139

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2721	1.2721	2.5779	2.5779	3.2735	3.2735	3.2735	3.2735
C2	1.2721		2.5443	1.3058	3.8500	2.0851	2.0851	4.5079	4.5079
C3	1.2721	2.5443		3.8500	1.3058	4.5079	4.5079	2.0851	2.0851
C4	2.5779	1.3058	3.8500		5.1558	1.0849	1.0849	5.7919	5.7919
C5	2.5779	3.8500	1.3058	5.1558		5.7919	5.7919	1.0849	1.0849
H6	3.2735	2.0851	4.5079	1.0849	5.7919		1.8570	6.4141	6.4141
H7	3.2735	2.0851	4.5079	1.0849	5.7919	1.8570		6.4141	6.4141
H8	3.2735	4.5079	2.0851	5.7919	1.0849	6.4141	6.4141		1.8570
H9	3.2735	4.5079	2.0851	5.7919	1.0849	6.4141	6.4141	1.8570

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	121.149
C2	C4	H7	121.149	C3	C5	H8	121.149
C3	C5	H9	121.149	H6	C4	H7	117.701
H8	C5	H9	117.701

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: PBE1PBE/daug-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	1.266
2	C	0.718
3	C	0.718
4	C	-1.664
5	C	-1.664
6	H	0.157
7	H	0.157
8	H	0.157
9	H	0.157

<r²>	158.970
(<r²>)^1/2	12.608

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: PBE1PBE/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)