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	hartrees
Energy at 0K	-192.753752
Energy at 298.15K
HF Energy	-192.753752
Nuclear repulsion energy	120.719889

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3039	3039	0.00
2	A₁	1887	1887	0.00
3	A₁	1382	1382	0.00
4	A₁	730	730	0.00
5	B₁	666	666	0.00
6	B₂	3038	3038	4.36
7	B₂	2155	2155	171.28
8	B₂	1452	1452	25.34
9	B₂	1283	1283	12.52
10	E	3116	3116	1.27
10	E	3116	3116	1.27
11	E	945	945	0.08
11	E	945	945	0.08
12	E	824	824	51.32
12	E	824	824	51.32
13	E	317	317	0.03
13	E	317	317	0.03
14	E	140	140	4.82
14	E	140	140	4.82
15	E	524i	524i	0.11
15	E	524i	524i	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.290
C3	0.000	0.000	-1.290
C4	0.000	0.000	2.619
C5	0.000	0.000	-2.619
H6	0.000	0.937	3.192
H7	0.000	-0.937	3.192
H8	0.937	0.000	-3.192
H9	-0.937	0.000	-3.192

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2902	1.2902	2.6185	2.6185	3.3269	3.3269	3.3269	3.3269
C2	1.2902		2.5805	1.3283	3.9088	2.1203	2.1203	4.5794	4.5794
C3	1.2902	2.5805		3.9088	1.3283	4.5794	4.5794	2.1203	2.1203
C4	2.6185	1.3283	3.9088		5.2371	1.0987	1.0987	5.8858	5.8858
C5	2.6185	3.9088	1.3283	5.2371		5.8858	5.8858	1.0987	1.0987
H6	3.3269	2.1203	4.5794	1.0987	5.8858		1.8739	6.5205	6.5205
H7	3.3269	2.1203	4.5794	1.0987	5.8858	1.8739		6.5205	6.5205
H8	3.3269	4.5794	2.1203	5.8858	1.0987	6.5205	6.5205		1.8739
H9	3.3269	4.5794	2.1203	5.8858	1.0987	6.5205	6.5205	1.8739

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	121.480
C2	C4	H7	121.480	C3	C5	H8	121.480
C3	C5	H9	121.480	H6	C4	H7	117.040
H8	C5	H9	117.040

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: BLYP/daug-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	3.026
2	C	-0.540
3	C	-0.540
4	C	0.855
5	C	0.855
6	H	-0.914
7	H	-0.914
8	H	-0.914
9	H	-0.914

<r²>	163.956
(<r²>)^1/2	12.805

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: BLYP/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)