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	hartrees
Energy at 0K	-193.956900
Energy at 298.15K	-193.963071
HF Energy	-193.956900
Nuclear repulsion energy	154.751661

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3182	3158	5.52
2	A₁	3152	3128	18.63
3	A₁	2949	2927	13.26
4	A₁	1505	1494	0.67
5	A₁	1426	1415	14.88
6	A₁	1379	1368	6.10
7	A₁	1125	1117	0.19
8	A₁	995	988	0.00
9	A₁	899	892	9.89
10	A₁	810	804	0.01
11	A₂	1105	1096	0.00
12	A₂	938	931	0.00
13	A₂	702	696	0.00
14	A₂	518	514	0.00
15	B₁	2973	2950	15.71
16	B₁	927	920	0.10
17	B₁	918	911	14.68
18	B₁	679	674	67.92
19	B₁	354	351	11.64
20	B₂	3171	3147	38.19
21	B₂	3141	3117	4.23
22	B₂	1591	1579	0.43
23	B₂	1308	1298	0.28
24	B₂	1236	1227	3.90
25	B₂	1112	1104	1.61
26	B₂	957	950	11.62
27	B₂	810	804	4.21

Atom	x (Å)	y (Å)	z (Å)
H1	0.884	0.000	1.902
H2	-0.884	0.000	1.902
H3	0.000	2.233	0.618
H4	0.000	-2.233	0.618
H5	0.000	1.354	-1.906
H6	0.000	-1.354	-1.906
C7	0.000	1.195	0.285
C8	0.000	-1.195	0.285
C9	0.000	0.000	1.233
C10	0.000	0.741	-1.004
C11	0.000	-0.741	-1.004

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7687	2.7231	2.7231	4.1377	4.1377	2.1968	2.1968	1.1090	3.1268	3.1268
H2	1.7687		2.7231	2.7231	4.1377	4.1377	2.1968	2.1968	1.1090	3.1268	3.1268
H3	2.7231	2.7231		4.4652	2.6731	4.3858	1.0898	3.4438	2.3158	2.2034	3.3874
H4	2.7231	2.7231	4.4652		4.3858	2.6731	3.4438	1.0898	2.3158	3.3874	2.2034
H5	4.1377	4.1377	2.6731	4.3858		2.7075	2.1971	3.3613	3.4189	1.0908	2.2811
H6	4.1377	4.1377	4.3858	2.6731	2.7075		3.3613	2.1971	3.4189	2.2811	1.0908
C7	2.1968	2.1968	1.0898	3.4438	2.1971	3.3613		2.3900	1.5255	1.3664	2.3259
C8	2.1968	2.1968	3.4438	1.0898	3.3613	2.1971	2.3900		1.5255	2.3259	1.3664
C9	1.1090	1.1090	2.3158	2.3158	3.4189	3.4189	1.5255	1.5255		2.3566	2.3566
C10	3.1268	3.1268	2.2034	3.3874	1.0908	2.2811	1.3664	2.3259	2.3566		1.4825
C11	3.1268	3.1268	3.3874	2.2034	2.2811	1.0908	2.3259	1.3664	2.3566	1.4825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	105.774	H1	C9	C7	112.027
H1	C9	C8	112.027	H2	C9	C7	112.027
H2	C9	C8	112.027	H3	C7	C9	123.767
H3	C7	C10	127.199	H4	C8	C9	123.767
H4	C8	C11	127.199	H5	C10	C7	126.440
H5	C10	C11	124.164	H6	C11	C8	126.440
H6	C11	C10	124.164	C7	C9	C8	103.141
C7	C10	C11	109.396	C8	C11	C10	109.396
C9	C7	C10	109.033	C9	C8	C11	109.033

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

using model chemistry: BLYP/6-31G

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	0.147
2	H	0.147
3	H	0.098
4	H	0.098
5	H	0.095
6	H	0.095
7	C	-0.100
8	C	-0.100
9	C	-0.319
10	C	-0.080
11	C	-0.080

<r²>	94.724
(<r²>)^1/2	9.733

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

using model chemistry: BLYP/6-31G

States and conformations

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