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	hartrees
Energy at 0K	-193.845358
Energy at 298.15K	-193.851434
HF Energy	-193.845358
Nuclear repulsion energy	155.893623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3181	3137	2.13
2	A₁	3155	3111	13.46
3	A₁	2965	2924	7.42
4	A₁	1522	1501	2.16
5	A₁	1378	1360	0.13
6	A₁	1360	1342	21.33
7	A₁	1102	1087	0.14
8	A₁	1013	999	0.01
9	A₁	920	907	10.64
10	A₁	789	778	0.04
11	A₂	1078	1063	0.00
12	A₂	917	904	0.00
13	A₂	680	670	0.00
14	A₂	506	499	0.00
15	B₁	2996	2955	6.58
16	B₁	909	896	1.48
17	B₁	877	865	17.68
18	B₁	664	654	53.02
19	B₁	331	327	12.48
20	B₂	3175	3131	20.05
21	B₂	3144	3101	5.35
22	B₂	1606	1584	0.26
23	B₂	1283	1265	1.14
24	B₂	1225	1208	1.57
25	B₂	1084	1069	2.56
26	B₂	957	944	11.98
27	B₂	788	777	6.51

Atom	x (Å)	y (Å)	z (Å)
H1	0.882	0.000	1.888
H2	-0.882	0.000	1.888
H3	0.000	2.223	0.620
H4	0.000	-2.223	0.620
H5	0.000	1.351	-1.898
H6	0.000	-1.351	-1.898
C7	0.000	1.184	0.287
C8	0.000	-1.184	0.287
C9	0.000	0.000	1.216
C10	0.000	0.734	-0.996
C11	0.000	-0.734	-0.996

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7633	2.7068	2.7068	4.1155	4.1155	2.1781	2.1781	1.1084	3.1043	3.1043
H2	1.7633		2.7068	2.7068	4.1155	4.1155	2.1781	2.1781	1.1084	3.1043	3.1043
H3	2.7068	2.7068		4.4457	2.6644	4.3720	1.0911	3.4231	2.3015	2.1976	3.3697
H4	2.7068	2.7068	4.4457		4.3720	2.6644	3.4231	1.0911	2.3015	3.3697	2.1976
H5	4.1155	4.1155	2.6644	4.3720		2.7027	2.1909	3.3466	3.3948	1.0926	2.2718
H6	4.1155	4.1155	4.3720	2.6644	2.7027		3.3466	2.1909	3.3948	2.2718	1.0926
C7	2.1781	2.1781	1.0911	3.4231	2.1909	3.3466		2.3679	1.5054	1.3597	2.3075
C8	2.1781	2.1781	3.4231	1.0911	3.3466	2.1909	2.3679		1.5054	2.3075	1.3597
C9	1.1084	1.1084	2.3015	2.3015	3.3948	3.3948	1.5054	1.5054		2.3313	2.3313
C10	3.1043	3.1043	2.1976	3.3697	1.0926	2.2718	1.3597	2.3075	2.3313		1.4679
C11	3.1043	3.1043	3.3697	2.1976	2.2718	1.0926	2.3075	1.3597	2.3313	1.4679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	105.389	H1	C9	C7	111.982
H1	C9	C8	111.982	H2	C9	C7	111.982
H2	C9	C8	111.982	H3	C7	C9	124.067
H3	C7	C10	127.119	H4	C8	C9	124.067
H4	C8	C11	127.119	H5	C10	C7	126.262
H5	C10	C11	124.409	H6	C11	C8	126.262
H6	C11	C10	124.409	C7	C9	C8	103.715
C7	C10	C11	109.329	C8	C11	C10	109.329
C9	C7	C10	108.814	C9	C8	C11	108.814

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

using model chemistry: PBEPBE/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	0.148
2	H	0.148
3	H	0.096
4	H	0.096
5	H	0.091
6	H	0.091
7	C	-0.109
8	C	-0.109
9	C	-0.292
10	C	-0.081
11	C	-0.081

<r²>	93.363
(<r²>)^1/2	9.662

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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