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	hartrees
Energy at 0K	-194.040865
Energy at 298.15K	-194.047007
HF Energy	-194.040865
Nuclear repulsion energy	156.489957

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3178	3130	1.93
2	A₁	3152	3104	17.88
3	A₁	2964	2919	12.44
4	A₁	1503	1480	0.86
5	A₁	1377	1356	4.85
6	A₁	1365	1344	20.72
7	A₁	1105	1088	0.15
8	A₁	1001	986	0.16
9	A₁	908	894	10.83
10	A₁	805	793	0.02
11	A₂	1098	1081	0.00
12	A₂	926	912	0.00
13	A₂	684	674	0.00
14	A₂	512	504	0.00
15	B₁	2987	2942	6.92
16	B₁	924	910	0.11
17	B₁	890	876	31.13
18	B₁	662	652	74.84
19	B₁	337	332	7.23
20	B₂	3172	3124	23.58
21	B₂	3141	3093	4.62
22	B₂	1588	1564	0.05
23	B₂	1284	1264	0.61
24	B₂	1232	1213	2.51
25	B₂	1086	1069	2.09
26	B₂	952	937	15.68
27	B₂	809	797	5.42

Atom	x (Å)	y (Å)	z (Å)
H1	0.877	0.000	1.879
H2	-0.877	0.000	1.879
H3	0.000	2.213	0.612
H4	0.000	-2.213	0.612
H5	0.000	1.347	-1.886
H6	0.000	-1.347	-1.886
C7	0.000	1.181	0.284
C8	0.000	-1.181	0.284
C9	0.000	0.000	1.215
C10	0.000	0.733	-0.992
C11	0.000	-0.733	-0.992

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7548	2.6964	2.6964	4.0938	4.0938	2.1699	2.1699	1.1003	3.0903	3.0903
H2	1.7548		2.6964	2.6964	4.0938	4.0938	2.1699	2.1699	1.1003	3.0903	3.0903
H3	2.6964	2.6964		4.4253	2.6437	4.3489	1.0830	3.4091	2.2933	2.1825	3.3540
H4	2.6964	2.6964	4.4253		4.3489	2.6437	3.4091	1.0830	2.2933	3.3540	2.1825
H5	4.0938	4.0938	2.6437	4.3489		2.6944	2.1761	3.3312	3.3809	1.0846	2.2640
H6	4.0938	4.0938	4.3489	2.6437	2.6944		3.3312	2.1761	3.3809	2.2640	1.0846
C7	2.1699	2.1699	1.0830	3.4091	2.1761	3.3312		2.3612	1.5037	1.3521	2.2998
C8	2.1699	2.1699	3.4091	1.0830	3.3312	2.1761	2.3612		1.5037	2.2998	1.3521
C9	1.1003	1.1003	2.2933	2.2933	3.3809	3.3809	1.5037	1.5037		2.3256	2.3256
C10	3.0903	3.0903	2.1825	3.3540	1.0846	2.2640	1.3521	2.2998	2.3256		1.4657
C11	3.0903	3.0903	3.3540	2.1825	2.2640	1.0846	2.2998	1.3521	2.3256	1.4657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	105.766	H1	C9	C7	111.945
H1	C9	C8	111.945	H2	C9	C7	111.945
H2	C9	C8	111.945	H3	C7	C9	124.084
H3	C7	C10	126.986	H4	C8	C9	124.084
H4	C8	C11	126.986	H5	C10	C7	126.163
H5	C10	C11	124.500	H6	C11	C8	126.163
H6	C11	C10	124.500	C7	C9	C8	103.467
C7	C10	C11	109.337	C8	C11	C10	109.337
C9	C7	C10	108.930	C9	C8	C11	108.930

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

using model chemistry: B97D3/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	0.162
2	H	0.162
3	H	0.260
4	H	0.260
5	H	0.363
6	H	0.363
7	C	-0.396
8	C	-0.396
9	C	0.151
10	C	-0.464
11	C	-0.464

<r²>	93.366
(<r²>)^1/2	9.663

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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