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	hartrees
Energy at 0K	-194.034466
Energy at 298.15K	-194.040592
HF Energy	-194.034466
Nuclear repulsion energy	156.457604

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3173	3132	1.87
2	A₁	3147	3106	18.12
3	A₁	2957	2919	12.17
4	A₁	1501	1482	0.82
5	A₁	1378	1360	4.88
6	A₁	1365	1347	21.14
7	A₁	1107	1093	0.15
8	A₁	1002	989	0.18
9	A₁	908	896	10.89
10	A₁	803	793	0.02
11	A₂	1095	1081	0.00
12	A₂	926	914	0.00
13	A₂	685	676	0.00
14	A₂	510	503	0.00
15	B₁	2980	2942	6.87
16	B₁	924	912	0.07
17	B₁	887	875	32.54
18	B₁	660	652	74.89
19	B₁	334	330	7.17
20	B₂	3167	3126	23.53
21	B₂	3136	3095	4.67
22	B₂	1586	1566	0.06
23	B₂	1285	1268	0.60
24	B₂	1231	1215	2.74
25	B₂	1088	1074	1.93
26	B₂	952	939	15.95
27	B₂	805	795	5.68

Atom	x (Å)	y (Å)	z (Å)
H1	0.877	0.000	1.880
H2	-0.877	0.000	1.880
H3	0.000	2.213	0.613
H4	0.000	-2.213	0.613
H5	0.000	1.347	-1.887
H6	0.000	-1.347	-1.887
C7	0.000	1.181	0.284
C8	0.000	-1.181	0.284
C9	0.000	0.000	1.215
C10	0.000	0.733	-0.992
C11	0.000	-0.733	-0.992

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7549	2.6968	2.6968	4.0950	4.0950	2.1706	2.1706	1.1006	3.0912	3.0912
H2	1.7549		2.6968	2.6968	4.0950	4.0950	2.1706	2.1706	1.1006	3.0912	3.0912
H3	2.6968	2.6968		4.4259	2.6449	4.3495	1.0832	3.4097	2.2936	2.1831	3.3547
H4	2.6968	2.6968	4.4259		4.3495	2.6449	3.4097	1.0832	2.2936	3.3547	2.1831
H5	4.0950	4.0950	2.6449	4.3495		2.6939	2.1766	3.3317	3.3817	1.0847	2.2640
H6	4.0950	4.0950	4.3495	2.6449	2.6939		3.3317	2.1766	3.3817	2.2640	1.0847
C7	2.1706	2.1706	1.0832	3.4097	2.1766	3.3317		2.3617	1.5041	1.3523	2.3002
C8	2.1706	2.1706	3.4097	1.0832	3.3317	2.1766	2.3617		1.5041	2.3002	1.3523
C9	1.1006	1.1006	2.2936	2.2936	3.3817	3.3817	1.5041	1.5041		2.3261	2.3261
C10	3.0912	3.0912	2.1831	3.3547	1.0847	2.2640	1.3523	2.3002	2.3261		1.4660
C11	3.0912	3.0912	3.3547	2.1831	2.2640	1.0847	2.3002	1.3523	2.3261	1.4660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	105.888	H1	C9	C7	111.898
H1	C9	C8	111.898	H2	C9	C7	111.898
H2	C9	C8	111.898	H3	C7	C9	124.101
H3	C7	C10	127.003	H4	C8	C9	124.101
H4	C8	C11	127.003	H5	C10	C7	126.174
H5	C10	C11	124.485	H6	C11	C8	126.174
H6	C11	C10	124.485	C7	C9	C8	103.527
C7	C10	C11	109.340	C8	C11	C10	109.340
C9	C7	C10	108.896	C9	C8	C11	108.896

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

using model chemistry: B97D3/6-311+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	0.130
2	H	0.130
3	H	0.121
4	H	0.121
5	H	0.116
6	H	0.116
7	C	-0.271
8	C	-0.271
9	C	-0.088
10	C	-0.053
11	C	-0.053

<r²>	93.391
(<r²>)^1/2	9.664

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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