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	hartrees
Energy at 0K	-192.724477
Energy at 298.15K	-192.726033
HF Energy	-192.724477
Nuclear repulsion energy	121.908399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3154	3017	0.00
2	A₁	1979	1894	0.00
3	A₁	1453	1390	0.00
4	A₁	763	730	0.00
5	B₁	698	668	0.00
6	B₂	3153	3016	3.58
7	B₂	2257	2159	143.30
8	B₂	1535	1469	11.52
9	B₂	1343	1285	8.26
10	E	3229	3089	1.55
10	E	3229	3089	1.55
11	E	1017	973	0.45
11	E	1017	973	0.45
12	E	848	811	63.32
12	E	848	811	63.32
13	E	579	554	0.05
13	E	579	554	0.05
14	E	352	336	0.19
14	E	352	336	0.19
15	E	159	152	3.00
15	E	159	152	3.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.279
C3	0.000	0.000	-1.279
C4	0.000	0.000	2.592
C5	0.000	0.000	-2.592
H6	0.000	0.928	3.161
H7	0.000	-0.928	3.161
H8	0.928	0.000	-3.161
H9	-0.928	0.000	-3.161

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2792	1.2792	2.5924	2.5924	3.2945	3.2945	3.2945	3.2945
C2	1.2792		2.5585	1.3131	3.8716	2.0983	2.0983	4.5362	4.5362
C3	1.2792	2.5585		3.8716	1.3131	4.5362	4.5362	2.0983	2.0983
C4	2.5924	1.3131	3.8716		5.1847	1.0887	1.0887	5.8277	5.8277
C5	2.5924	3.8716	1.3131	5.1847		5.8277	5.8277	1.0887	1.0887
H6	3.2945	2.0983	4.5362	1.0887	5.8277		1.8568	6.4568	6.4568
H7	3.2945	2.0983	4.5362	1.0887	5.8277	1.8568		6.4568	6.4568
H8	3.2945	4.5362	2.0983	5.8277	1.0887	6.4568	6.4568		1.8568
H9	3.2945	4.5362	2.0983	5.8277	1.0887	6.4568	6.4568	1.8568

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	121.485
C2	C4	H7	121.485	C3	C5	H8	121.485
C3	C5	H9	121.485	H6	C4	H7	117.029
H8	C5	H9	117.029

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: B3PW91/6-31G*

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	0.646
2	C	-0.088
3	C	-0.088
4	C	-0.640
5	C	-0.640
6	H	0.203
7	H	0.203
8	H	0.203
9	H	0.203

<r²>	160.130
(<r²>)^1/2	12.654

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)