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	hartrees
Energy at 0K	-194.102286
Energy at 298.15K	-194.108539
HF Energy	-194.102286
Nuclear repulsion energy	157.400948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3250	3109	1.01
2	A₁	3222	3083	11.56
3	A₁	3047	2915	8.89
4	A₁	1583	1514	1.99
5	A₁	1414	1353	1.95
6	A₁	1400	1339	26.46
7	A₁	1126	1078	0.13
8	A₁	1020	976	0.20
9	A₁	933	892	12.22
10	A₁	819	783	0.02
11	A₂	1144	1094	0.00
12	A₂	981	939	0.00
13	A₂	717	686	0.00
14	A₂	533	510	0.00
15	B₁	3078	2945	5.23
16	B₁	979	937	0.06
17	B₁	922	882	36.73
18	B₁	679	649	77.15
19	B₁	333	318	6.90
20	B₂	3244	3103	16.34
21	B₂	3211	3072	3.95
22	B₂	1664	1592	0.02
23	B₂	1324	1266	1.85
24	B₂	1282	1226	1.79
25	B₂	1105	1057	2.11
26	B₂	982	939	15.05
27	B₂	819	784	6.17

Atom	x (Å)	y (Å)	z (Å)
H1	0.876	0.000	1.864
H2	-0.876	0.000	1.864
H3	0.000	2.201	0.605
H4	0.000	-2.201	0.605
H5	0.000	1.344	-1.872
H6	0.000	-1.344	-1.872
C7	0.000	1.173	0.280
C8	0.000	-1.173	0.280
C9	0.000	0.000	1.208
C10	0.000	0.731	-0.983
C11	0.000	-0.731	-0.983

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7518	2.6832	2.6832	4.0659	4.0659	2.1569	2.1569	1.0946	3.0675	3.0675
H2	1.7518		2.6832	2.6832	4.0659	4.0659	2.1569	2.1569	1.0946	3.0675	3.0675
H3	2.6832	2.6832		4.4027	2.6204	4.3249	1.0786	3.3897	2.2825	2.1641	3.3346
H4	2.6832	2.6832	4.4027		4.3249	2.6204	3.3897	1.0786	2.2825	3.3346	2.1641
H5	4.0659	4.0659	2.6204	4.3249		2.6887	2.1585	3.3115	3.3601	1.0797	2.2575
H6	4.0659	4.0659	4.3249	2.6204	2.6887		3.3115	2.1585	3.3601	2.2575	1.0797
C7	2.1569	2.1569	1.0786	3.3897	2.1585	3.3115		2.3455	1.4954	1.3383	2.2847
C8	2.1569	2.1569	3.3897	1.0786	3.3115	2.1585	2.3455		1.4954	2.2847	1.3383
C9	1.0946	1.0946	2.2825	2.2825	3.3601	3.3601	1.4954	1.4954		2.3097	2.3097
C10	3.0675	3.0675	2.1641	3.3346	1.0797	2.2575	1.3383	2.2847	2.3097		1.4619
C11	3.0675	3.0675	3.3346	2.1641	2.2575	1.0797	2.2847	1.3383	2.3097	1.4619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	106.296	H1	C9	C7	111.845
H1	C9	C8	111.845	H2	C9	C7	111.845
H2	C9	C8	111.845	H3	C7	C9	124.138
H3	C7	C10	126.794	H4	C8	C9	124.138
H4	C8	C11	126.794	H5	C10	C7	126.101
H5	C10	C11	124.622	H6	C11	C8	126.101
H6	C11	C10	124.622	C7	C9	C8	103.308
C7	C10	C11	109.277	C8	C11	C10	109.277
C9	C7	C10	109.069	C9	C8	C11	109.069

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	0.273
2	H	0.273
3	H	0.415
4	H	0.415
5	H	0.503
6	H	0.503
7	C	-0.554
8	C	-0.554
9	C	-0.110
10	C	-0.582
11	C	-0.582

<r²>	92.306
(<r²>)^1/2	9.608

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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