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	hartrees
Energy at 0K	-192.737311
Energy at 298.15K	-192.738790
HF Energy	-192.737311
Nuclear repulsion energy	121.547249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3134	3024	0.00
2	A₁	1978	1909	0.00
3	A₁	1403	1354	0.00
4	A₁	761	734	0.00
5	B₁	687	663	0.00
6	B₂	3133	3023	0.26
7	B₂	2256	2177	177.15
8	B₂	1509	1456	22.36
9	B₂	1314	1268	5.14
10	E	3225	3112	0.08
10	E	3225	3112	0.08
11	E	987	952	0.21
11	E	987	952	0.21
12	E	836	806	55.28
12	E	836	806	55.28
13	E	556	537	0.05
13	E	556	537	0.05
14	E	334	322	0.10
14	E	334	322	0.10
15	E	153	148	3.79
15	E	153	148	3.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.283
C3	0.000	0.000	-1.283
C4	0.000	0.000	2.599
C5	0.000	0.000	-2.599
H6	0.000	0.936	3.166
H7	0.000	-0.936	3.166
H8	0.936	0.000	-3.166
H9	-0.936	0.000	-3.166

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2832	1.2832	2.5994	2.5994	3.3016	3.3016	3.3016	3.3016
C2	1.2832		2.5664	1.3162	3.8826	2.1028	2.1028	4.5467	4.5467
C3	1.2832	2.5664		3.8826	1.3162	4.5467	4.5467	2.1028	2.1028
C4	2.5994	1.3162	3.8826		5.1988	1.0945	1.0945	5.8410	5.8410
C5	2.5994	3.8826	1.3162	5.1988		5.8410	5.8410	1.0945	1.0945
H6	3.3016	2.1028	4.5467	1.0945	5.8410		1.8728	6.4691	6.4691
H7	3.3016	2.1028	4.5467	1.0945	5.8410	1.8728		6.4691	6.4691
H8	3.3016	4.5467	2.1028	5.8410	1.0945	6.4691	6.4691		1.8728
H9	3.3016	4.5467	2.1028	5.8410	1.0945	6.4691	6.4691	1.8728

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	121.178
C2	C4	H7	121.178	C3	C5	H8	121.178
C3	C5	H9	121.178	H6	C4	H7	117.643
H8	C5	H9	117.643

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: B3PW91/cc-pVDZ

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	0.442
2	C	-0.237
3	C	-0.237
4	C	-0.153
5	C	-0.153
6	H	0.084
7	H	0.084
8	H	0.084
9	H	0.084

<r²>	161.089
(<r²>)^1/2	12.692

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)