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	hartrees
Energy at 0K	-192.827469
Energy at 298.15K
HF Energy	-192.827469
Nuclear repulsion energy	121.517651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3122	3029	0.00
2	A₁	1952	1894	0.00
3	A₁	1418	1376	0.00
4	A₁	753	731	0.00
5	B₁	686	666	0.00
6	B₂	3121	3029	1.39
7	B₂	2230	2164	213.52
8	B₂	1502	1458	26.17
9	B₂	1317	1278	11.34
10	E	3204	3109	0.40
10	E	3204	3109	0.40
11	E	973	944	0.18
11	E	973	944	0.18
12	E	859	834	52.68
12	E	859	834	52.68
13	E	344	334	0.07
13	E	344	334	0.07
14	E	150	145	5.31
14	E	150	145	5.31
15	E	489i	475i	0.09
15	E	489i	475i	0.09

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	2.601
C5	0.000	0.000	-2.601
H6	0.000	0.933	3.168
H7	0.000	-0.933	3.168
H8	0.933	0.000	-3.168
H9	-0.933	0.000	-3.168

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2829	1.2829	2.6011	2.6011	3.3029	3.3029	3.3029	3.3029
C2	1.2829		2.5658	1.3183	3.8840	2.1037	2.1037	4.5480	4.5480
C3	1.2829	2.5658		3.8840	1.3183	4.5480	4.5480	2.1037	2.1037
C4	2.6011	1.3183	3.8840		5.2023	1.0920	1.0920	5.8445	5.8445
C5	2.6011	3.8840	1.3183	5.2023		5.8445	5.8445	1.0920	1.0920
H6	3.3029	2.1037	4.5480	1.0920	5.8445		1.8663	6.4726	6.4726
H7	3.3029	2.1037	4.5480	1.0920	5.8445	1.8663		6.4726	6.4726
H8	3.3029	4.5480	2.1037	5.8445	1.0920	6.4726	6.4726		1.8663
H9	3.3029	4.5480	2.1037	5.8445	1.0920	6.4726	6.4726	1.8663

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	121.291
C2	C4	H7	121.291	C3	C5	H8	121.291
C3	C5	H9	121.291	H6	C4	H7	117.418
H8	C5	H9	117.418

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: B3LYPultrafine/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	1.547
2	C	-0.860
3	C	-0.860
4	C	0.936
5	C	0.936
6	H	-0.425
7	H	-0.425
8	H	-0.425
9	H	-0.425

<r²>	161.820
(<r²>)^1/2	12.721

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)