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	hartrees
Energy at 0K	-192.934530
Energy at 298.15K	-192.940656
HF Energy	-192.934530
Nuclear repulsion energy	154.671335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3179	3159	3.87
2	A₁	3150	3130	10.43
3	A₁	2964	2945	6.28
4	A₁	1489	1480	0.00
5	A₁	1431	1422	13.61
6	A₁	1360	1351	8.09
7	A₁	1128	1121	0.33
8	A₁	964	958	0.05
9	A₁	872	867	9.38
10	A₁	818	813	0.00
11	A₂	1138	1131	0.00
12	A₂	926	920	0.00
13	A₂	692	687	0.00
14	A₂	516	512	0.00
15	B₁	2988	2969	8.79
16	B₁	923	917	0.98
17	B₁	899	893	15.64
18	B₁	665	661	78.40
19	B₁	345	343	13.27
20	B₂	3168	3148	22.96
21	B₂	3141	3120	3.12
22	B₂	1574	1564	1.12
23	B₂	1305	1297	0.17
24	B₂	1220	1212	6.68
25	B₂	1112	1105	1.59
26	B₂	939	933	13.16
27	B₂	813	808	2.88

Atom	x (Å)	y (Å)	z (Å)
H1	0.893	0.000	1.892
H2	-0.893	0.000	1.892
H3	0.000	2.233	0.616
H4	0.000	-2.233	0.616
H5	0.000	1.354	-1.904
H6	0.000	-1.354	-1.904
C7	0.000	1.198	0.282
C8	0.000	-1.198	0.282
C9	0.000	0.000	1.238
C10	0.000	0.745	-1.002
C11	0.000	-0.745	-1.002

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7850	2.7222	2.7222	4.1277	4.1277	2.1964	2.1964	1.1068	3.1185	3.1185
H2	1.7850		2.7222	2.7222	4.1277	4.1277	2.1964	2.1964	1.1068	3.1185	3.1185
H3	2.7222	2.7222		4.4660	2.6692	4.3834	1.0876	3.4474	2.3178	2.1985	3.3888
H4	2.7222	2.7222	4.4660		4.3834	2.6692	3.4474	1.0876	2.3178	3.3888	2.1985
H5	4.1277	4.1277	2.6692	4.3834		2.7070	2.1914	3.3599	3.4206	1.0884	2.2838
H6	4.1277	4.1277	4.3834	2.6692	2.7070		3.3599	2.1914	3.4206	2.2838	1.0884
C7	2.1964	2.1964	1.0876	3.4474	2.1914	3.3599		2.3962	1.5325	1.3615	2.3285
C8	2.1964	2.1964	3.4474	1.0876	3.3599	2.1914	2.3962		1.5325	2.3285	1.3615
C9	1.1068	1.1068	2.3178	2.3178	3.4206	3.4206	1.5325	1.5325		2.3598	2.3598
C10	3.1185	3.1185	2.1985	3.3888	1.0884	2.2838	1.3615	2.3285	2.3598		1.4892
C11	3.1185	3.1185	3.3888	2.1985	2.2838	1.0884	2.3285	1.3615	2.3598	1.4892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	107.487	H1	C9	C7	111.638
H1	C9	C8	111.638	H2	C9	C7	111.638
H2	C9	C8	111.638	H3	C7	C9	123.526
H3	C7	C10	127.358	H4	C8	C9	123.526
H4	C8	C11	127.358	H5	C10	C7	126.525
H5	C10	C11	124.018	H6	C11	C8	126.525
H6	C11	C10	124.018	C7	C9	C8	102.854
C7	C10	C11	109.457	C8	C11	C10	109.457
C9	C7	C10	109.116	C9	C8	C11	109.116

All results from a given calculation for C₅H₆ (1,3-Cyclopentadiene)

using model chemistry: BLYP/3-21G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	H	0.209
2	H	0.209
3	H	0.158
4	H	0.158
5	H	0.154
6	H	0.154
7	C	-0.147
8	C	-0.147
9	C	-0.430
10	C	-0.159
11	C	-0.159

<r²>	94.799
(<r²>)^1/2	9.736

All results from a given calculation for C5H6 (1,3-Cyclopentadiene)

using model chemistry: BLYP/3-21G*

States and conformations

All results from a given calculation for C₅H₆ (1,3-Cyclopentadiene)