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	hartrees
Energy at 0K	-192.720891
Energy at 298.15K	-192.722189
HF Energy	-192.720891
Nuclear repulsion energy	121.692202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3056	3056	0.00
2	A₁	1914	1914	0.00
3	A₁	1412	1412	0.00
4	A₁	738	738	0.00
5	B₁	682	682	0.00
6	B₂	3055	3055	17.83
7	B₂	2179	2179	132.68
8	B₂	1481	1481	15.14
9	B₂	1301	1301	9.47
10	E	3126	3126	5.23
10	E	3126	3126	5.23
11	E	990	990	0.33
11	E	990	990	0.33
12	E	791	791	58.33
12	E	791	791	58.33
13	E	513	513	0.51
13	E	513	513	0.51
14	E	316	316	0.21
14	E	316	316	0.21
15	E	146	146	3.99
15	E	146	146	3.99

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	2.597
C5	0.000	0.000	-2.597
H6	0.000	0.930	3.168
H7	0.000	-0.930	3.168
H8	0.930	0.000	-3.168
H9	-0.930	0.000	-3.168

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2796	1.2796	2.5969	2.5969	3.3016	3.3016	3.3016	3.3016
C2	1.2796		2.5592	1.3173	3.8765	2.1050	2.1050	4.5437	4.5437
C3	1.2796	2.5592		3.8765	1.3173	4.5437	4.5437	2.1050	2.1050
C4	2.5969	1.3173	3.8765		5.1939	1.0914	1.0914	5.8394	5.8394
C5	2.5969	3.8765	1.3173	5.1939		5.8394	5.8394	1.0914	1.0914
H6	3.3016	2.1050	4.5437	1.0914	5.8394		1.8604	6.4709	6.4709
H7	3.3016	2.1050	4.5437	1.0914	5.8394	1.8604		6.4709	6.4709
H8	3.3016	4.5437	2.1050	5.8394	1.0914	6.4709	6.4709		1.8604
H9	3.3016	4.5437	2.1050	5.8394	1.0914	6.4709	6.4709	1.8604

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	121.542
C2	C4	H7	121.542	C3	C5	H8	121.542
C3	C5	H9	121.542	H6	C4	H7	116.916
H8	C5	H9	116.916

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: B97D3/6-311G*

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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Number	Element	Mulliken
1	C	0.178
2	C	-0.048
3	C	-0.048
4	C	-0.498
5	C	-0.498
6	H	0.229
7	H	0.229
8	H	0.229
9	H	0.229

<r²>	161.005
(<r²>)^1/2	12.689

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: B97D3/6-311G*

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)