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	hartrees
Energy at 0K	-31.774358
Energy at 298.15K	-31.780645
Nuclear repulsion energy	80.393419

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3211	3129	7.92
2	A₁	3178	3097	18.51
3	A₁	2984	2908	17.91
4	A₁	1528	1489	1.02
5	A₁	1448	1411	20.45
6	A₁	1395	1359	8.88
7	A₁	1127	1098	0.33
8	A₁	1008	982	0.20
9	A₁	918	894	12.96
10	A₁	813	792	0.01
11	A₂	1119	1091	0.00
12	A₂	988	963	0.00
13	A₂	736	717	0.00
14	A₂	525	511	0.00
15	B₁	3021	2944	20.45
16	B₁	974	949	0.09
17	B₁	934	910	31.59
18	B₁	699	681	99.02
19	B₁	355	346	10.06
20	B₂	3198	3117	45.80
21	B₂	3168	3087	2.43
22	B₂	1604	1563	0.01
23	B₂	1316	1282	0.91
24	B₂	1267	1235	2.93
25	B₂	1116	1088	2.72
26	B₂	977	952	16.72
27	B₂	817	796	5.03

Atom	x (Å)	y (Å)	z (Å)
H1	0.883	0.000	1.897
H2	-0.883	0.000	1.897
H3	0.000	2.231	0.615
H4	0.000	-2.231	0.615
H5	0.000	1.357	-1.902
H6	0.000	-1.357	-1.902
C7	0.000	1.196	0.287
C8	0.000	-1.196	0.287
C9	0.000	0.000	1.235
C10	0.000	0.744	-1.006
C11	0.000	-0.744	-1.006

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7651	2.7198	2.7198	4.1296	4.1296	2.1911	2.1911	1.1028	3.1235	3.1235
H2	1.7651		2.7198	2.7198	4.1296	4.1296	2.1911	2.1911	1.1028	3.1235	3.1235
H3	2.7198	2.7198		4.4613	2.6647	4.3829	1.0857	3.4421	2.3153	2.1993	3.3875
H4	2.7198	2.7198	4.4613		4.3829	2.6647	3.4421	1.0857	2.3153	3.3875	2.1993
H5	4.1296	4.1296	2.6647	4.3829		2.7144	2.1950	3.3630	3.4188	1.0863	2.2845
H6	4.1296	4.1296	4.3829	2.6647	2.7144		3.3630	2.1950	3.4188	2.2845	1.0863
C7	2.1911	2.1911	1.0857	3.4421	2.1950	3.3630		2.3915	1.5264	1.3691	2.3309
C8	2.1911	2.1911	3.4421	1.0857	3.3630	2.1950	2.3915		1.5264	2.3309	1.3691
C9	1.1028	1.1028	2.3153	2.3153	3.4188	3.4188	1.5264	1.5264		2.3614	2.3614
C10	3.1235	3.1235	2.1993	3.3875	1.0863	2.2845	1.3691	2.3309	2.3614		1.4880
C11	3.1235	3.1235	3.3875	2.1993	2.2845	1.0863	2.3309	1.3691	2.3614	1.4880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	106.313	H1	C9	C7	111.883
H1	C9	C8	111.883	H2	C9	C7	111.883
H2	C9	C8	111.883	H3	C7	C9	123.963
H3	C7	C10	126.875	H4	C8	C9	123.963
H4	C8	C11	126.875	H5	C10	C7	126.365
H5	C10	C11	124.367	H6	C11	C8	126.365
H6	C11	C10	124.367	C7	C9	C8	103.141
C7	C10	C11	109.268	C8	C11	C10	109.268
C9	C7	C10	109.162	C9	C8	C11	109.162

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

using model chemistry: B3LYP/CEP-121G

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	0.164
2	H	0.164
3	H	0.158
4	H	0.158
5	H	0.160
6	H	0.160
7	C	-0.132
8	C	-0.132
9	C	-0.455
10	C	-0.123
11	C	-0.123

<r²>	79.706
(<r²>)^1/2	8.928

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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