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	hartrees
Energy at 0K	-194.090713
Energy at 298.15K	-194.096947
HF Energy	-194.090713
Nuclear repulsion energy	157.150661

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3253	3104	3.42
2	A₁	3227	3080	17.35
3	A₁	3047	2908	10.89
4	A₁	1582	1510	1.62
5	A₁	1431	1366	5.68
6	A₁	1415	1350	22.27
7	A₁	1139	1087	0.29
8	A₁	1033	986	0.09
9	A₁	945	902	12.65
10	A₁	820	783	0.01
11	A₂	1141	1089	0.00
12	A₂	953	910	0.00
13	A₂	713	680	0.00
14	A₂	524	500	0.00
15	B₁	3075	2934	9.98
16	B₁	952	909	0.02
17	B₁	920	878	31.03
18	B₁	684	653	84.51
19	B₁	343	327	10.52
20	B₂	3246	3098	28.11
21	B₂	3216	3070	3.47
22	B₂	1666	1590	0.30
23	B₂	1333	1272	1.78
24	B₂	1282	1223	1.90
25	B₂	1119	1068	2.99
26	B₂	988	943	15.41
27	B₂	821	784	6.72

Atom	x (Å)	y (Å)	z (Å)
H1	0.875	0.000	1.872
H2	-0.875	0.000	1.872
H3	0.000	2.206	0.608
H4	0.000	-2.206	0.608
H5	0.000	1.346	-1.878
H6	0.000	-1.346	-1.878
C7	0.000	1.174	0.282
C8	0.000	-1.174	0.282
C9	0.000	0.000	1.210
C10	0.000	0.732	-0.987
C11	0.000	-0.732	-0.987

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7500	2.6883	2.6883	4.0798	4.0798	2.1621	2.1621	1.0976	3.0780	3.0780
H2	1.7500		2.6883	2.6883	4.0798	4.0798	2.1621	2.1621	1.0976	3.0780	3.0780
H3	2.6883	2.6883		4.4111	2.6310	4.3359	1.0818	3.3956	2.2860	2.1719	3.3424
H4	2.6883	2.6883	4.4111		4.3359	2.6310	3.3956	1.0818	2.2860	3.3424	2.1719
H5	4.0798	4.0798	2.6310	4.3359		2.6927	2.1667	3.3194	3.3686	1.0830	2.2612
H6	4.0798	4.0798	4.3359	2.6310	2.6927		3.3194	2.1667	3.3686	2.2612	1.0830
C7	2.1621	2.1621	1.0818	3.3956	2.1667	3.3194		2.3486	1.4967	1.3433	2.2894
C8	2.1621	2.1621	3.3956	1.0818	3.3194	2.1667	2.3486		1.4967	2.2894	1.3433
C9	1.0976	1.0976	2.2860	2.2860	3.3686	3.3686	1.4967	1.4967		2.3149	2.3149
C10	3.0780	3.0780	2.1719	3.3424	1.0830	2.2612	1.3433	2.2894	2.3149		1.4633
C11	3.0780	3.0780	3.3424	2.1719	2.2612	1.0830	2.2894	1.3433	2.3149	1.4633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	105.724	H1	C9	C7	111.982
H1	C9	C8	111.982	H2	C9	C7	111.982
H2	C9	C8	111.982	H3	C7	C9	124.094
H3	C7	C10	126.830	H4	C8	C9	124.094
H4	C8	C11	126.830	H5	C10	C7	126.174
H5	C10	C11	124.585	H6	C11	C8	126.174
H6	C11	C10	124.585	C7	C9	C8	103.366
C7	C10	C11	109.241	C8	C11	C10	109.241
C9	C7	C10	109.076	C9	C8	C11	109.076

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

using model chemistry: mPW1PW91/6-311G*

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	0.247
2	H	0.247
3	H	0.202
4	H	0.202
5	H	0.199
6	H	0.199
7	C	-0.209
8	C	-0.209
9	C	-0.483
10	C	-0.199
11	C	-0.199

<r²>	92.390
(<r²>)^1/2	9.612

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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