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	hartrees
Energy at 0K	-192.574413
Energy at 298.15K
HF Energy	-192.574413
Nuclear repulsion energy	120.813659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3056	3037	0.00
2	A₁	1911	1900	0.00
3	A₁	1363	1355	0.00
4	A₁	737	733	0.00
5	B₁	667	663	0.00
6	B₂	3055	3037	1.18
7	B₂	2184	2170	181.69
8	B₂	1454	1445	32.27
9	B₂	1280	1272	6.84
10	E	3139	3120	0.31
10	E	3139	3120	0.31
11	E	931	925	0.03
11	E	931	925	0.03
12	E	805	800	51.92
12	E	805	800	51.92
13	E	337	335	0.07
13	E	337	335	0.07
14	E	144	143	5.29
14	E	144	143	5.29
15	E	445i	442i	0.12
15	E	445i	442i	0.12

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	2.616
C5	0.000	0.000	-2.616
H6	0.000	0.939	3.188
H7	0.000	-0.939	3.188
H8	0.939	0.000	-3.188
H9	-0.939	0.000	-3.188

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2899	1.2899	2.6157	2.6157	3.3234	3.3234	3.3234	3.3234
C2	1.2899		2.5797	1.3258	3.9056	2.1177	2.1177	4.5752	4.5752
C3	1.2899	2.5797		3.9056	1.3258	4.5752	4.5752	2.1177	2.1177
C4	2.6157	1.3258	3.9056		5.2314	1.0999	1.0999	5.8791	5.8791
C5	2.6157	3.9056	1.3258	5.2314		5.8791	5.8791	1.0999	1.0999
H6	3.3234	2.1177	4.5752	1.0999	5.8791		1.8786	6.5127	6.5127
H7	3.3234	2.1177	4.5752	1.0999	5.8791	1.8786		6.5127	6.5127
H8	3.3234	4.5752	2.1177	5.8791	1.0999	6.5127	6.5127		1.8786
H9	3.3234	4.5752	2.1177	5.8791	1.0999	6.5127	6.5127	1.8786

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	121.348
C2	C4	H7	121.348	C3	C5	H8	121.348
C3	C5	H9	121.348	H6	C4	H7	117.304
H8	C5	H9	117.304

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: PBEPBEultrafine/aug-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	1.513
2	C	-0.605
3	C	-0.605
4	C	0.609
5	C	0.609
6	H	-0.380
7	H	-0.380
8	H	-0.380
9	H	-0.380

<r²>	163.397
(<r²>)^1/2	12.783

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)