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	hartrees
Energy at 0K	-192.700486
Energy at 298.15K
HF Energy	-192.700486
Nuclear repulsion energy	120.994963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3066	3066	0.00
2	A₁	1910	1910	0.00
3	A₁	1388	1388	0.00
4	A₁	739	739	0.00
5	B₁	670	670	0.00
6	B₂	3065	3065	7.99
7	B₂	2181	2181	170.27
8	B₂	1466	1466	24.58
9	B₂	1293	1293	11.30
10	E	3148	3148	1.92
10	E	3148	3148	1.92
11	E	951	951	0.09
11	E	951	951	0.09
12	E	811	811	50.70
12	E	811	811	50.70
13	E	336	336	0.09
13	E	336	336	0.09
14	E	141	141	5.22
14	E	141	141	5.22
15	E	418i	418i	0.14
15	E	418i	418i	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.288
C3	0.000	0.000	-1.288
C4	0.000	0.000	2.613
C5	0.000	0.000	-2.613
H6	0.000	0.936	3.183
H7	0.000	-0.936	3.183
H8	0.936	0.000	-3.183
H9	-0.936	0.000	-3.183

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2878	1.2878	2.6127	2.6127	3.3175	3.3175	3.3175	3.3175
C2	1.2878		2.5756	1.3249	3.9006	2.1135	2.1135	4.5674	4.5674
C3	1.2878	2.5756		3.9006	1.3249	4.5674	4.5674	2.1135	2.1135
C4	2.6127	1.3249	3.9006		5.2255	1.0961	1.0961	5.8705	5.8705
C5	2.6127	3.9006	1.3249	5.2255		5.8705	5.8705	1.0961	1.0961
H6	3.3175	2.1135	4.5674	1.0961	5.8705		1.8725	6.5015	6.5015
H7	3.3175	2.1135	4.5674	1.0961	5.8705	1.8725		6.5015	6.5015
H8	3.3175	4.5674	2.1135	5.8705	1.0961	6.5015	6.5015		1.8725
H9	3.3175	4.5674	2.1135	5.8705	1.0961	6.5015	6.5015	1.8725

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	121.330
C2	C4	H7	121.330	C3	C5	H8	121.330
C3	C5	H9	121.330	H6	C4	H7	117.341
H8	C5	H9	117.341

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: B97D3/aug-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	1.614
2	C	-0.672
3	C	-0.672
4	C	0.621
5	C	0.621
6	H	-0.378
7	H	-0.378
8	H	-0.378
9	H	-0.378

<r²>	162.971
(<r²>)^1/2	12.766

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)