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	hartrees
Energy at 0K	-192.853025
Energy at 298.15K	-192.854504
HF Energy	-192.853025
Nuclear repulsion energy	122.274151

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3114	3009	0.00
2	A₁	1956	1890	0.00
3	A₁	1444	1395	0.00
4	A₁	754	728	0.00
5	B₁	700	676	0.00
6	B₂	3113	3008	8.39
7	B₂	2229	2154	163.04
8	B₂	1519	1468	15.33
9	B₂	1328	1283	9.73
10	E	3186	3078	2.90
10	E	3186	3078	2.90
11	E	1018	984	0.24
11	E	1018	984	0.24
12	E	843	814	59.03
12	E	843	814	59.03
13	E	545	527	0.75
13	E	545	527	0.75
14	E	337	326	0.16
14	E	337	326	0.16
15	E	153	148	4.07
15	E	153	148	4.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.274
C3	0.000	0.000	-1.274
C4	0.000	0.000	2.584
C5	0.000	0.000	-2.584
H6	0.000	0.926	3.152
H7	0.000	-0.926	3.152
H8	0.926	0.000	-3.152
H9	-0.926	0.000	-3.152

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2742	1.2742	2.5842	2.5842	3.2858	3.2858	3.2858	3.2858
C2	1.2742		2.5484	1.3100	3.8584	2.0943	2.0943	4.5226	4.5226
C3	1.2742	2.5484		3.8584	1.3100	4.5226	4.5226	2.0943	2.0943
C4	2.5842	1.3100	3.8584		5.1684	1.0868	1.0868	5.8110	5.8110
C5	2.5842	3.8584	1.3100	5.1684		5.8110	5.8110	1.0868	1.0868
H6	3.2858	2.0943	4.5226	1.0868	5.8110		1.8528	6.4397	6.4397
H7	3.2858	2.0943	4.5226	1.0868	5.8110	1.8528		6.4397	6.4397
H8	3.2858	4.5226	2.0943	5.8110	1.0868	6.4397	6.4397		1.8528
H9	3.2858	4.5226	2.0943	5.8110	1.0868	6.4397	6.4397	1.8528

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	121.525
C2	C4	H7	121.525	C3	C5	H8	121.525
C3	C5	H9	121.525	H6	C4	H7	116.949
H8	C5	H9	116.949

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: B3LYPultrafine/6-311G*

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	0.089
2	C	-0.051
3	C	-0.051
4	C	-0.463
5	C	-0.463
6	H	0.234
7	H	0.234
8	H	0.234
9	H	0.234

<r²>	159.746
(<r²>)^1/2	12.639

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)