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	hartrees
Energy at 0K	-194.078419
Energy at 298.15K	-194.084639
HF Energy	-194.078419
Nuclear repulsion energy	156.680712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3262	3126	2.11
2	A₁	3237	3102	10.04
3	A₁	3048	2921	8.52
4	A₁	1576	1511	1.96
5	A₁	1408	1349	0.40
6	A₁	1385	1328	28.00
7	A₁	1126	1079	0.15
8	A₁	1032	989	0.27
9	A₁	944	905	12.57
10	A₁	812	779	0.00
11	A₂	1110	1064	0.00
12	A₂	937	898	0.00
13	A₂	708	679	0.00
14	A₂	522	500	0.00
15	B₁	3083	2954	4.72
16	B₁	947	907	0.11
17	B₁	903	865	36.59
18	B₁	674	646	77.07
19	B₁	341	327	7.46
20	B₂	3255	3119	16.26
21	B₂	3226	3092	2.84
22	B₂	1653	1584	0.02
23	B₂	1319	1264	1.28
24	B₂	1258	1205	1.38
25	B₂	1102	1056	2.55
26	B₂	976	935	16.10
27	B₂	811	777	7.38

Atom	x (Å)	y (Å)	z (Å)
H1	0.879	0.000	1.877
H2	-0.879	0.000	1.877
H3	0.000	2.213	0.612
H4	0.000	-2.213	0.612
H5	0.000	1.352	-1.886
H6	0.000	-1.352	-1.886
C7	0.000	1.176	0.284
C8	0.000	-1.176	0.284
C9	0.000	0.000	1.212
C10	0.000	0.733	-0.991
C11	0.000	-0.733	-0.991

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7587	2.6960	2.6960	4.0934	4.0934	2.1661	2.1661	1.1022	3.0876	3.0876
H2	1.7587		2.6960	2.6960	4.0934	4.0934	2.1661	2.1661	1.1022	3.0876	3.0876
H3	2.6960	2.6960		4.4254	2.6418	4.3528	1.0872	3.4046	2.2926	2.1819	3.3532
H4	2.6960	2.6960	4.4254		4.3528	2.6418	3.4046	1.0872	2.2926	3.3532	2.1819
H5	4.0934	4.0934	2.6418	4.3528		2.7043	2.1770	3.3317	3.3799	1.0882	2.2685
H6	4.0934	4.0934	4.3528	2.6418	2.7043		3.3317	2.1770	3.3799	2.2685	1.0882
C7	2.1661	2.1661	1.0872	3.4046	2.1770	3.3317		2.3522	1.4980	1.3502	2.2954
C8	2.1661	2.1661	3.4046	1.0872	3.3317	2.1770	2.3522		1.4980	2.2954	1.3502
C9	1.1022	1.1022	2.2926	2.2926	3.3799	3.3799	1.4980	1.4980		2.3216	2.3216
C10	3.0876	3.0876	2.1819	3.3532	1.0882	2.2685	1.3502	2.2954	2.3216		1.4651
C11	3.0876	3.0876	3.3532	2.1819	2.2685	1.0882	2.2954	1.3502	2.3216	1.4651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	105.838	H1	C9	C7	111.928
H1	C9	C8	111.928	H2	C9	C7	111.928
H2	C9	C8	111.928	H3	C7	C9	124.177
H3	C7	C10	126.732	H4	C8	C9	124.177
H4	C8	C11	126.732	H5	C10	C7	126.114
H5	C10	C11	124.707	H6	C11	C8	126.114
H6	C11	C10	124.707	C7	C9	C8	103.460
C7	C10	C11	109.179	C8	C11	C10	109.179
C9	C7	C10	109.090	C9	C8	C11	109.090

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.098
2	H	-0.098
3	H	-0.369
4	H	-0.369
5	H	-0.403
6	H	-0.403
7	C	0.441
8	C	0.441
9	C	0.086
10	C	0.385
11	C	0.385

<r²>	93.048
(<r²>)^1/2	9.646

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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