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	hartrees
Energy at 0K	-192.822027
Energy at 298.15K	-192.823520
HF Energy	-192.822027
Nuclear repulsion energy	122.639109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3147	3147	0.00
2	A₁	1975	1975	0.00
3	A₁	1432	1432	0.00
4	A₁	762	762	0.00
5	B₁	699	699	0.00
6	B₂	3145	3145	0.18
7	B₂	2249	2249	231.03
8	B₂	1523	1523	27.85
9	B₂	1330	1330	8.65
10	E	3226	3226	0.02
10	E	3226	3226	0.02
11	E	1004	1004	0.00
11	E	1004	1004	0.00
12	E	862	862	55.81
12	E	862	862	55.81
13	E	541	541	0.86
13	E	541	541	0.86
14	E	342	342	0.10
14	E	342	342	0.10
15	E	151	151	4.89
15	E	151	151	4.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.272
C3	0.000	0.000	-1.272
C4	0.000	0.000	2.577
C5	0.000	0.000	-2.577
H6	0.000	0.927	3.138
H7	0.000	-0.927	3.138
H8	0.927	0.000	-3.138
H9	-0.927	0.000	-3.138

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2716	1.2716	2.5768	2.5768	3.2718	3.2718	3.2718	3.2718
C2	1.2716		2.5432	1.3052	3.8484	2.0837	2.0837	4.5058	4.5058
C3	1.2716	2.5432		3.8484	1.3052	4.5058	4.5058	2.0837	2.0837
C4	2.5768	1.3052	3.8484		5.1536	1.0835	1.0835	5.7893	5.7893
C5	2.5768	3.8484	1.3052	5.1536		5.7893	5.7893	1.0835	1.0835
H6	3.2718	2.0837	4.5058	1.0835	5.7893		1.8540	6.4110	6.4110
H7	3.2718	2.0837	4.5058	1.0835	5.7893	1.8540		6.4110	6.4110
H8	3.2718	4.5058	2.0837	5.7893	1.0835	6.4110	6.4110		1.8540
H9	3.2718	4.5058	2.0837	5.7893	1.0835	6.4110	6.4110	1.8540

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	121.180
C2	C4	H7	121.180	C3	C5	H8	121.180
C3	C5	H9	121.180	H6	C4	H7	117.641
H8	C5	H9	117.641

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: mPW1PW91/Def2TZVPP

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	-0.069
2	C	0.005
3	C	0.005
4	C	-0.205
5	C	-0.205
6	H	0.117
7	H	0.117
8	H	0.117
9	H	0.117

<r²>	158.749
(<r²>)^1/2	12.600

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)