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	hartrees
Energy at 0K	-192.823407
Energy at 298.15K	-192.824991
HF Energy	-192.823407
Nuclear repulsion energy	121.772409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3134	3017	0.00
2	A₁	1954	1881	0.00
3	A₁	1441	1388	0.00
4	A₁	757	728	0.00
5	B₁	692	666	0.00
6	B₂	3133	3016	1.75
7	B₂	2229	2146	200.76
8	B₂	1519	1462	21.89
9	B₂	1328	1278	13.78
10	E	3211	3091	0.78
10	E	3211	3091	0.78
11	E	1012	974	0.09
11	E	1012	974	0.09
12	E	856	824	66.36
12	E	856	824	66.36
13	E	588	566	1.20
13	E	588	566	1.20
14	E	350	337	0.10
14	E	350	337	0.10
15	E	159	153	5.29
15	E	159	153	5.29

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	2.596
C5	0.000	0.000	-2.596
H6	0.000	0.929	3.162
H7	0.000	-0.929	3.162
H8	0.929	0.000	-3.162
H9	-0.929	0.000	-3.162

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2804	1.2804	2.5964	2.5964	3.2960	3.2960	3.2960	3.2960
C2	1.2804		2.5608	1.3160	3.8768	2.0988	2.0988	4.5389	4.5389
C3	1.2804	2.5608		3.8768	1.3160	4.5389	4.5389	2.0988	2.0988
C4	2.5964	1.3160	3.8768		5.1927	1.0878	1.0878	5.8332	5.8332
C5	2.5964	3.8768	1.3160	5.1927		5.8332	5.8332	1.0878	1.0878
H6	3.2960	2.0988	4.5389	1.0878	5.8332		1.8578	6.4598	6.4598
H7	3.2960	2.0988	4.5389	1.0878	5.8332	1.8578		6.4598	6.4598
H8	3.2960	4.5389	2.0988	5.8332	1.0878	6.4598	6.4598		1.8578
H9	3.2960	4.5389	2.0988	5.8332	1.0878	6.4598	6.4598	1.8578

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	121.358
C2	C4	H7	121.358	C3	C5	H8	121.358
C3	C5	H9	121.358	H6	C4	H7	117.284
H8	C5	H9	117.284

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: B3LYPultrafine/6-31+G**

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	0.830
2	C	0.007
3	C	0.007
4	C	-0.751
5	C	-0.751
6	H	0.164
7	H	0.164
8	H	0.164
9	H	0.164

<r²>	161.250
(<r²>)^1/2	12.698

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)