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	hartrees
Energy at 0K	-192.789188
Energy at 298.15K	-192.790677
HF Energy	-192.789188
Nuclear repulsion energy	122.741186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3153	3014	0.00
2	A₁	1981	1894	0.00
3	A₁	1441	1377	0.00
4	A₁	761	727	0.00
5	B₁	699	669	0.00
6	B₂	3152	3013	0.17
7	B₂	2274	2174	260.65
8	B₂	1532	1464	26.24
9	B₂	1333	1274	8.90
10	E	3237	3095	0.09
10	E	3237	3095	0.09
11	E	1017	972	0.02
11	E	1017	972	0.02
12	E	878	840	57.02
12	E	878	840	57.02
13	E	538	514	0.76
13	E	538	514	0.76
14	E	340	325	0.10
14	E	340	325	0.10
15	E	144	137	4.73
15	E	144	137	4.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.271
C3	0.000	0.000	-1.271
C4	0.000	0.000	2.575
C5	0.000	0.000	-2.575
H6	0.000	0.928	3.132
H7	0.000	-0.928	3.132
H8	0.928	0.000	-3.132
H9	-0.928	0.000	-3.132

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2712	1.2712	2.5748	2.5748	3.2665	3.2665	3.2665	3.2665
C2	1.2712		2.5425	1.3036	3.8461	2.0793	2.0793	4.4999	4.4999
C3	1.2712	2.5425		3.8461	1.3036	4.4999	4.4999	2.0793	2.0793
C4	2.5748	1.3036	3.8461		5.1497	1.0827	1.0827	5.7817	5.7817
C5	2.5748	3.8461	1.3036	5.1497		5.7817	5.7817	1.0827	1.0827
H6	3.2665	2.0793	4.4999	1.0827	5.7817		1.8568	6.3998	6.3998
H7	3.2665	2.0793	4.4999	1.0827	5.7817	1.8568		6.3998	6.3998
H8	3.2665	4.4999	2.0793	5.7817	1.0827	6.3998	6.3998		1.8568
H9	3.2665	4.4999	2.0793	5.7817	1.0827	6.3998	6.3998	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	120.962
C2	C4	H7	120.962	C3	C5	H8	120.962
C3	C5	H9	120.962	H6	C4	H7	118.076
H8	C5	H9	118.076

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: wB97X-D/cc-pVTZ

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	0.838
2	C	-0.220
3	C	-0.220
4	C	-0.448
5	C	-0.448
6	H	0.125
7	H	0.125
8	H	0.125
9	H	0.125

<r²>	158.418
(<r²>)^1/2	12.586

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)