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	hartrees
Energy at 0K	-193.900891
Energy at 298.15K	-193.906987
HF Energy	-193.900891
Nuclear repulsion energy	156.382982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3155	3129	1.83
2	A₁	3130	3105	11.55
3	A₁	2948	2924	6.42
4	A₁	1499	1487	1.10
5	A₁	1361	1350	0.19
6	A₁	1342	1331	30.88
7	A₁	1096	1087	0.15
8	A₁	1003	995	0.18
9	A₁	913	906	12.29
10	A₁	791	784	0.01
11	A₂	1076	1067	0.00
12	A₂	921	913	0.00
13	A₂	685	680	0.00
14	A₂	508	504	0.00
15	B₁	2972	2947	3.02
16	B₁	919	911	0.07
17	B₁	872	865	34.27
18	B₁	658	653	71.94
19	B₁	331	329	8.17
20	B₂	3149	3123	15.50
21	B₂	3120	3094	3.37
22	B₂	1582	1569	0.01
23	B₂	1272	1261	0.96
24	B₂	1216	1206	2.68
25	B₂	1075	1066	2.32
26	B₂	951	943	16.57
27	B₂	789	782	6.29

Atom	x (Å)	y (Å)	z (Å)
H1	0.880	0.000	1.882
H2	-0.880	0.000	1.882
H3	0.000	2.216	0.616
H4	0.000	-2.216	0.616
H5	0.000	1.350	-1.890
H6	0.000	-1.350	-1.890
C7	0.000	1.180	0.285
C8	0.000	-1.180	0.285
C9	0.000	0.000	1.214
C10	0.000	0.732	-0.993
C11	0.000	-0.732	-0.993

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7593	2.6997	2.6997	4.1024	4.1024	2.1718	2.1718	1.1050	3.0949	3.0949
H2	1.7593		2.6997	2.6997	4.1024	4.1024	2.1718	2.1718	1.1050	3.0949	3.0949
H3	2.6997	2.6997		4.4321	2.6520	4.3587	1.0880	3.4118	2.2952	2.1889	3.3589
H4	2.6997	2.6997	4.4321		4.3587	2.6520	3.4118	1.0880	2.2952	3.3589	2.1889
H5	4.1024	4.1024	2.6520	4.3587		2.6997	2.1821	3.3363	3.3848	1.0893	2.2672
H6	4.1024	4.1024	4.3587	2.6520	2.6997		3.3363	2.1821	3.3848	2.2672	1.0893
C7	2.1718	2.1718	1.0880	3.4118	2.1821	3.3363		2.3593	1.5013	1.3542	2.2998
C8	2.1718	2.1718	3.4118	1.0880	3.3363	2.1821	2.3593		1.5013	2.2998	1.3542
C9	1.1050	1.1050	2.2952	2.2952	3.3848	3.3848	1.5013	1.5013		2.3251	2.3251
C10	3.0949	3.0949	2.1889	3.3589	1.0893	2.2672	1.3542	2.2998	2.3251		1.4645
C11	3.0949	3.0949	3.3589	2.1889	2.2672	1.0893	2.2998	1.3542	2.3251	1.4645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	105.516	H1	C9	C7	111.982
H1	C9	C8	111.982	H2	C9	C7	111.982
H2	C9	C8	111.982	H3	C7	C9	124.078
H3	C7	C10	127.004	H4	C8	C9	124.078
H4	C8	C11	127.004	H5	C10	C7	126.169
H5	C10	C11	124.540	H6	C11	C8	126.169
H6	C11	C10	124.540	C7	C9	C8	103.582
C7	C10	C11	109.291	C8	C11	C10	109.291
C9	C7	C10	108.918	C9	C8	C11	108.918

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

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	0.128
2	H	0.128
3	H	0.118
4	H	0.118
5	H	0.115
6	H	0.115
7	C	-0.217
8	C	-0.217
9	C	-0.170
10	C	-0.059
11	C	-0.059

<r²>	93.496
(<r²>)^1/2	9.669

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

States and conformations

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