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	hartrees
Energy at 0K	-192.803259
Energy at 298.15K	-192.804739
HF Energy	-192.803259
Nuclear repulsion energy	122.771849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3151	3151	0.00
2	A₁	1976	1976	0.00
3	A₁	1442	1442	0.00
4	A₁	760	760	0.00
5	B₁	699	699	0.00
6	B₂	3150	3150	0.08
7	B₂	2265	2265	281.57
8	B₂	1531	1531	29.38
9	B₂	1332	1332	10.55
10	E	3235	3235	0.03
10	E	3235	3235	0.03
11	E	1018	1018	0.14
11	E	1018	1018	0.14
12	E	879	879	55.30
12	E	879	879	55.30
13	E	540	540	1.01
13	E	540	540	1.01
14	E	338	338	0.07
14	E	338	338	0.07
15	E	143	143	5.13
15	E	143	143	5.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.271
C3	0.000	0.000	-1.271
C4	0.000	0.000	2.574
C5	0.000	0.000	-2.574
H6	0.000	0.928	3.131
H7	0.000	-0.928	3.131
H8	0.928	0.000	-3.131
H9	-0.928	0.000	-3.131

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2709	1.2709	2.5742	2.5742	3.2656	3.2656	3.2656	3.2656
C2	1.2709		2.5417	1.3033	3.8451	2.0788	2.0788	4.4985	4.4985
C3	1.2709	2.5417		3.8451	1.3033	4.4985	4.4985	2.0788	2.0788
C4	2.5742	1.3033	3.8451		5.1484	1.0824	1.0824	5.7801	5.7801
C5	2.5742	3.8451	1.3033	5.1484		5.7801	5.7801	1.0824	1.0824
H6	3.2656	2.0788	4.4985	1.0824	5.7801		1.8566	6.3979	6.3979
H7	3.2656	2.0788	4.4985	1.0824	5.7801	1.8566		6.3979	6.3979
H8	3.2656	4.4985	2.0788	5.7801	1.0824	6.3979	6.3979		1.8566
H9	3.2656	4.4985	2.0788	5.7801	1.0824	6.3979	6.3979	1.8566

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	120.949
C2	C4	H7	120.949	C3	C5	H8	120.949
C3	C5	H9	120.949	H6	C4	H7	118.101
H8	C5	H9	118.101

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: wB97X-D/aug-cc-pVQZ

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	-0.310
2	C	-0.373
3	C	-0.373
4	C	0.352
5	C	0.352
6	H	0.088
7	H	0.088
8	H	0.088
9	H	0.088

<r²>	158.430
(<r²>)^1/2	12.587

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: wB97X-D/aug-cc-pVQZ

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)