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	hartrees
Energy at 0K	-191.603645
Energy at 298.15K	-191.605458
HF Energy	-191.603645
Nuclear repulsion energy	123.511305

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3279	2979	0.00
2	A₁	2077	1887	0.00
3	A₁	1557	1415	0.00
4	A₁	796	723	0.00
5	B₁	747	678	0.00
6	B₂	3278	2978	1.84
7	B₂	2381	2163	387.14
8	B₂	1639	1489	14.85
9	B₂	1410	1281	24.11
10	E	3360	3053	0.44
10	E	3360	3053	0.44
11	E	1105	1004	0.79
11	E	1105	1004	0.79
12	E	1001	909	57.58
12	E	1001	909	57.58
13	E	590	536	1.00
13	E	590	536	1.00
14	E	378	344	0.01
14	E	378	344	0.01
15	E	161	147	6.10
15	E	161	147	6.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.264
C3	0.000	0.000	-1.264
C4	0.000	0.000	2.560
C5	0.000	0.000	-2.560
H6	0.000	0.921	3.111
H7	0.000	-0.921	3.111
H8	0.921	0.000	-3.111
H9	-0.921	0.000	-3.111

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2642	1.2642	2.5597	2.5597	3.2446	3.2446	3.2446	3.2446
C2	1.2642		2.5284	1.2955	3.8239	2.0638	2.0638	4.4712	4.4712
C3	1.2642	2.5284		3.8239	1.2955	4.4712	4.4712	2.0638	2.0638
C4	2.5597	1.2955	3.8239		5.1194	1.0734	1.0734	5.7451	5.7451
C5	2.5597	3.8239	1.2955	5.1194		5.7451	5.7451	1.0734	1.0734
H6	3.2446	2.0638	4.4712	1.0734	5.7451		1.8420	6.3571	6.3571
H7	3.2446	2.0638	4.4712	1.0734	5.7451	1.8420		6.3571	6.3571
H8	3.2446	4.4712	2.0638	5.7451	1.0734	6.3571	6.3571		1.8420
H9	3.2446	4.4712	2.0638	5.7451	1.0734	6.3571	6.3571	1.8420

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	120.911
C2	C4	H7	120.911	C3	C5	H8	120.911
C3	C5	H9	120.911	H6	C4	H7	118.178
H8	C5	H9	118.178

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: HF/aug-cc-pVQZ

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	0.011
2	C	-0.068
3	C	-0.068
4	C	-0.579
5	C	-0.579
6	H	0.321
7	H	0.321
8	H	0.321
9	H	0.321

<r²>	157.069
(<r²>)^1/2	12.533

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: HF/aug-cc-pVQZ

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)