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	hartrees
Energy at 0K	-194.007660
Energy at 298.15K	-194.013738
HF Energy	-194.007660
Nuclear repulsion energy	155.017036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	3153	3.15
2	A₁	3122	3127	16.53
3	A₁	2932	2937	10.94
4	A₁	1496	1499	1.97
5	A₁	1353	1355	0.09
6	A₁	1334	1336	20.08
7	A₁	1083	1084	0.13
8	A₁	986	988	0.01
9	A₁	895	896	10.89
10	A₁	788	789	0.02
11	A₂	1073	1074	0.00
12	A₂	921	923	0.00
13	A₂	682	683	0.00
14	A₂	506	507	0.00
15	B₁	2954	2958	10.10
16	B₁	913	914	0.59
17	B₁	874	876	17.23
18	B₁	662	663	45.67
19	B₁	334	335	8.98
20	B₂	3141	3146	25.92
21	B₂	3112	3117	4.36
22	B₂	1582	1584	0.07
23	B₂	1261	1263	0.60
24	B₂	1208	1210	1.51
25	B₂	1065	1067	2.52
26	B₂	938	940	11.68
27	B₂	789	790	5.32

Atom	x (Å)	y (Å)	z (Å)
H1	0.887	0.000	1.901
H2	-0.887	0.000	1.901
H3	0.000	2.236	0.618
H4	0.000	-2.236	0.618
H5	0.000	1.360	-1.907
H6	0.000	-1.360	-1.907
C7	0.000	1.191	0.286
C8	0.000	-1.191	0.286
C9	0.000	0.000	1.226
C10	0.000	0.739	-1.001
C11	0.000	-0.739	-1.001

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7734	2.7263	2.7263	4.1396	4.1396	2.1937	2.1937	1.1147	3.1232	3.1232
H2	1.7734		2.7263	2.7263	4.1396	4.1396	2.1937	2.1937	1.1147	3.1232	3.1232
H3	2.7263	2.7263		4.4724	2.6728	4.3940	1.0969	3.4430	2.3172	2.2052	3.3873
H4	2.7263	2.7263	4.4724		4.3940	2.6728	3.4430	1.0969	2.3172	3.3873	2.2052
H5	4.1396	4.1396	2.6728	4.3940		2.7196	2.1995	3.3637	3.4150	1.0982	2.2860
H6	4.1396	4.1396	4.3940	2.6728	2.7196		3.3637	2.1995	3.4150	2.2860	1.0982
C7	2.1937	2.1937	1.0969	3.4430	2.1995	3.3637		2.3815	1.5168	1.3640	2.3196
C8	2.1937	2.1937	3.4430	1.0969	3.3637	2.1995	2.3815		1.5168	2.3196	1.3640
C9	1.1147	1.1147	2.3172	2.3172	3.4150	3.4150	1.5168	1.5168		2.3461	2.3461
C10	3.1232	3.1232	2.2052	3.3873	1.0982	2.2860	1.3640	2.3196	2.3461		1.4781
C11	3.1232	3.1232	3.3873	2.2052	2.2860	1.0982	2.3196	1.3640	2.3461	1.4781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	105.397	H1	C9	C7	112.048
H1	C9	C8	112.048	H2	C9	C7	112.048
H2	C9	C8	112.048	H3	C7	C9	124.105
H3	C7	C10	126.958	H4	C8	C9	124.105
H4	C8	C11	126.958	H5	C10	C7	126.243
H5	C10	C11	124.419	H6	C11	C8	126.243
H6	C11	C10	124.419	C7	C9	C8	103.450
C7	C10	C11	109.338	C8	C11	C10	109.338
C9	C7	C10	108.937	C9	C8	C11	108.937

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

using model chemistry: BLYP/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	0.031
2	H	0.031
3	H	-0.050
4	H	-0.050
5	H	-0.056
6	H	-0.056
7	C	-0.023
8	C	-0.023
9	C	0.078
10	C	0.059
11	C	0.059

<r²>	94.703
(<r²>)^1/2	9.732

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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