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	hartrees
Energy at 0K	-192.781589
Energy at 298.15K	-192.782909
HF Energy	-192.781589
Nuclear repulsion energy	121.464350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3030	3023	0.00
2	A₁	1893	1888	0.00
3	A₁	1408	1405	0.00
4	A₁	732	730	0.00
5	B₁	679	677	0.00
6	B₂	3029	3022	14.31
7	B₂	2153	2148	127.68
8	B₂	1472	1468	14.53
9	B₂	1294	1290	10.34
10	E	3095	3087	4.88
10	E	3095	3087	4.88
11	E	990	987	0.29
11	E	990	987	0.29
12	E	792	790	56.51
12	E	792	790	56.51
13	E	518	516	0.54
13	E	518	516	0.54
14	E	320	319	0.19
14	E	320	319	0.19
15	E	149	148	3.65
15	E	149	148	3.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.282
C3	0.000	0.000	-1.282
C4	0.000	0.000	2.601
C5	0.000	0.000	-2.601
H6	0.000	0.931	3.176
H7	0.000	-0.931	3.176
H8	0.931	0.000	-3.176
H9	-0.931	0.000	-3.176

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2816	1.2816	2.6015	2.6015	3.3098	3.3098	3.3098	3.3098
C2	1.2816		2.5632	1.3199	3.8831	2.1109	2.1109	4.5540	4.5540
C3	1.2816	2.5632		3.8831	1.3199	4.5540	4.5540	2.1109	2.1109
C4	2.6015	1.3199	3.8831		5.2029	1.0940	1.0940	5.8522	5.8522
C5	2.6015	3.8831	1.3199	5.2029		5.8522	5.8522	1.0940	1.0940
H6	3.3098	2.1109	4.5540	1.0940	5.8522		1.8617	6.4874	6.4874
H7	3.3098	2.1109	4.5540	1.0940	5.8522	1.8617		6.4874	6.4874
H8	3.3098	4.5540	2.1109	5.8522	1.0940	6.4874	6.4874		1.8617
H9	3.3098	4.5540	2.1109	5.8522	1.0940	6.4874	6.4874	1.8617

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	121.693
C2	C4	H7	121.693	C3	C5	H8	121.693
C3	C5	H9	121.693	H6	C4	H7	116.614
H8	C5	H9	116.614

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: BLYP/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	0.075
2	C	-0.018
3	C	-0.018
4	C	-0.460
5	C	-0.460
6	H	0.220
7	H	0.220
8	H	0.220
9	H	0.220

<r²>	161.804
(<r²>)^1/2	12.720

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)