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	hartrees
Energy at 0K	-192.761754
Energy at 298.15K	-192.763301
HF Energy	-192.761754
Nuclear repulsion energy	122.010291

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3167	3015	0.00
2	A₁	1980	1884	0.00
3	A₁	1439	1370	0.00
4	A₁	764	728	0.00
5	B₁	696	662	0.00
6	B₂	3166	3013	0.40
7	B₂	2261	2152	219.70
8	B₂	1529	1455	26.19
9	B₂	1334	1270	10.44
10	E	3250	3094	0.12
10	E	3250	3094	0.12
11	E	1009	961	0.21
11	E	1009	961	0.21
12	E	864	822	71.46
12	E	864	822	71.46
13	E	566	539	1.10
13	E	566	539	1.10
14	E	345	329	0.16
14	E	345	329	0.16
15	E	157	149	5.48
15	E	157	149	5.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.279
C3	0.000	0.000	-1.279
C4	0.000	0.000	2.591
C5	0.000	0.000	-2.591
H6	0.000	0.929	3.154
H7	0.000	-0.929	3.154
H8	0.929	0.000	-3.154
H9	-0.929	0.000	-3.154

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2786	1.2786	2.5912	2.5912	3.2880	3.2880	3.2880	3.2880
C2	1.2786		2.5571	1.3126	3.8697	2.0929	2.0929	4.5289	4.5289
C3	1.2786	2.5571		3.8697	1.3126	4.5289	4.5289	2.0929	2.0929
C4	2.5912	1.3126	3.8697		5.1824	1.0862	1.0862	5.8198	5.8198
C5	2.5912	3.8697	1.3126	5.1824		5.8198	5.8198	1.0862	1.0862
H6	3.2880	2.0929	4.5289	1.0862	5.8198		1.8580	6.4434	6.4434
H7	3.2880	2.0929	4.5289	1.0862	5.8198	1.8580		6.4434	6.4434
H8	3.2880	4.5289	2.0929	5.8198	1.0862	6.4434	6.4434		1.8580
H9	3.2880	4.5289	2.0929	5.8198	1.0862	6.4434	6.4434	1.8580

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	121.210
C2	C4	H7	121.210	C3	C5	H8	121.210
C3	C5	H9	121.210	H6	C4	H7	117.580
H8	C5	H9	117.580

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: mPW1PW91/6-31+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	0.687
2	C	0.004
3	C	0.004
4	C	-0.721
5	C	-0.721
6	H	0.187
7	H	0.187
8	H	0.187
9	H	0.187

<r²>	160.363
(<r²>)^1/2	12.663

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)