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	hartrees
Energy at 0K	-192.762438
Energy at 298.15K	-192.763750
HF Energy	-192.762438
Nuclear repulsion energy	121.990296

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3060	3060	0.00
2	A₁	1905	1905	0.00
3	A₁	1404	1404	0.00
4	A₁	739	739	0.00
5	B₁	680	680	0.00
6	B₂	3059	3059	5.75
7	B₂	2164	2164	181.19
8	B₂	1475	1475	24.54
9	B₂	1298	1298	12.80
10	E	3131	3131	1.20
10	E	3131	3131	1.20
11	E	982	982	0.07
11	E	982	982	0.07
12	E	810	810	50.93
12	E	810	810	50.93
13	E	510	510	0.77
13	E	510	510	0.77
14	E	317	317	0.10
14	E	317	317	0.10
15	E	143	143	4.67
15	E	143	143	4.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.277
C3	0.000	0.000	-1.277
C4	0.000	0.000	2.591
C5	0.000	0.000	-2.591
H6	0.000	0.929	3.158
H7	0.000	-0.929	3.158
H8	0.929	0.000	-3.158
H9	-0.929	0.000	-3.158

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2769	1.2769	2.5910	2.5910	3.2914	3.2914	3.2914	3.2914
C2	1.2769		2.5538	1.3141	3.8679	2.0977	2.0977	4.5308	4.5308
C3	1.2769	2.5538		3.8679	1.3141	4.5308	4.5308	2.0977	2.0977
C4	2.5910	1.3141	3.8679		5.1820	1.0881	1.0881	5.8232	5.8232
C5	2.5910	3.8679	1.3141	5.1820		5.8232	5.8232	1.0881	1.0881
H6	3.2914	2.0977	4.5308	1.0881	5.8232		1.8579	6.4505	6.4505
H7	3.2914	2.0977	4.5308	1.0881	5.8232	1.8579		6.4505	6.4505
H8	3.2914	4.5308	2.0977	5.8232	1.0881	6.4505	6.4505		1.8579
H9	3.2914	4.5308	2.0977	5.8232	1.0881	6.4505	6.4505	1.8579

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	121.381
C2	C4	H7	121.381	C3	C5	H8	121.381
C3	C5	H9	121.381	H6	C4	H7	117.237
H8	C5	H9	117.237

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: B97D3/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	0.043
2	C	-0.067
3	C	-0.067
4	C	-0.524
5	C	-0.524
6	H	0.285
7	H	0.285
8	H	0.285
9	H	0.285

<r²>	160.537
(<r²>)^1/2	12.670

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: B97D3/aug-cc-pVQZ

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)