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	hartrees
Energy at 0K	-192.568126
Energy at 298.15K	-192.569507
HF Energy	-192.568126
Nuclear repulsion energy	121.554856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3063	3031	0.00
2	A₁	1924	1905	0.00
3	A₁	1383	1369	0.00
4	A₁	740	733	0.00
5	B₁	680	673	0.00
6	B₂	3062	3031	0.92
7	B₂	2198	2176	130.65
8	B₂	1469	1454	16.02
9	B₂	1294	1281	4.95
10	E	3137	3105	0.51
10	E	3137	3105	0.51
11	E	965	955	0.14
11	E	965	955	0.14
12	E	795	787	48.77
12	E	795	787	48.77
13	E	542	536	0.05
13	E	542	536	0.05
14	E	336	333	0.15
14	E	336	333	0.15
15	E	146	144	2.94
15	E	146	144	2.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.282
C3	0.000	0.000	-1.282
C4	0.000	0.000	2.599
C5	0.000	0.000	-2.599
H6	0.000	0.933	3.171
H7	0.000	-0.933	3.171
H8	0.933	0.000	-3.171
H9	-0.933	0.000	-3.171

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2815	1.2815	2.5989	2.5989	3.3059	3.3059	3.3059	3.3059
C2	1.2815		2.5631	1.3173	3.8804	2.1077	2.1077	4.5497	4.5497
C3	1.2815	2.5631		3.8804	1.3173	4.5497	4.5497	2.1077	2.1077
C4	2.5989	1.3173	3.8804		5.1978	1.0949	1.0949	5.8453	5.8453
C5	2.5989	3.8804	1.3173	5.1978		5.8453	5.8453	1.0949	1.0949
H6	3.3059	2.1077	4.5497	1.0949	5.8453		1.8664	6.4787	6.4787
H7	3.3059	2.1077	4.5497	1.0949	5.8453	1.8664		6.4787	6.4787
H8	3.3059	4.5497	2.1077	5.8453	1.0949	6.4787	6.4787		1.8664
H9	3.3059	4.5497	2.1077	5.8453	1.0949	6.4787	6.4787	1.8664

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	121.530
C2	C4	H7	121.530	C3	C5	H8	121.530
C3	C5	H9	121.530	H6	C4	H7	116.939
H8	C5	H9	116.939

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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	-0.361
2	C	0.375
3	C	0.375
4	C	-0.507
5	C	-0.507
6	H	0.156
7	H	0.156
8	H	0.156
9	H	0.156

<r²>	160.982
(<r²>)^1/2	12.688

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)