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	hartrees
Energy at 0K	-192.755045
Energy at 298.15K	-192.756534
HF Energy	-192.755045
Nuclear repulsion energy	122.584221

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3147	3021	0.00
2	A₁	1982	1903	0.00
3	A₁	1425	1368	0.00
4	A₁	760	730	0.00
5	B₁	699	671	0.00
6	B₂	3146	3020	0.68
7	B₂	2261	2171	202.78
8	B₂	1521	1460	21.09
9	B₂	1326	1273	6.43
10	E	3228	3099	0.51
10	E	3228	3099	0.51
11	E	1000	960	0.18
11	E	1000	960	0.18
12	E	855	821	58.01
12	E	855	821	58.01
13	E	543	522	0.66
13	E	543	522	0.66
14	E	337	324	0.16
14	E	337	324	0.16
15	E	152	146	4.34
15	E	152	146	4.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.272
C3	0.000	0.000	-1.272
C4	0.000	0.000	2.578
C5	0.000	0.000	-2.578
H6	0.000	0.927	3.139
H7	0.000	-0.927	3.139
H8	0.927	0.000	-3.139
H9	-0.927	0.000	-3.139

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2723	1.2723	2.5781	2.5781	3.2731	3.2731	3.2731	3.2731
C2	1.2723		2.5446	1.3058	3.8504	2.0843	2.0843	4.5077	4.5077
C3	1.2723	2.5446		3.8504	1.3058	4.5077	4.5077	2.0843	2.0843
C4	2.5781	1.3058	3.8504		5.1562	1.0837	1.0837	5.7918	5.7918
C5	2.5781	3.8504	1.3058	5.1562		5.7918	5.7918	1.0837	1.0837
H6	3.2731	2.0843	4.5077	1.0837	5.7918		1.8545	6.4135	6.4135
H7	3.2731	2.0843	4.5077	1.0837	5.7918	1.8545		6.4135	6.4135
H8	3.2731	4.5077	2.0843	5.7918	1.0837	6.4135	6.4135		1.8545
H9	3.2731	4.5077	2.0843	5.7918	1.0837	6.4135	6.4135	1.8545

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	121.171
C2	C4	H7	121.171	C3	C5	H8	121.171
C3	C5	H9	121.171	H6	C4	H7	117.659
H8	C5	H9	117.659

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: B1B95/6-311G**

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	0.197
2	C	-0.154
3	C	-0.154
4	C	-0.249
5	C	-0.249
6	H	0.152
7	H	0.152
8	H	0.152
9	H	0.152

<r²>	158.742
(<r²>)^1/2	12.599

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: B1B95/6-311G**

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)