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	hartrees
Energy at 0K	-194.102626
Energy at 298.15K	-194.108878
HF Energy	-194.102626
Nuclear repulsion energy	157.180882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3253	3112	2.47
2	A₁	3228	3088	11.22
3	A₁	3043	2911	8.03
4	A₁	1578	1509	1.71
5	A₁	1417	1355	0.08
6	A₁	1401	1340	28.47
7	A₁	1135	1086	0.27
8	A₁	1031	987	0.12
9	A₁	944	903	13.01
10	A₁	819	783	0.01
11	A₂	1128	1079	0.00
12	A₂	966	924	0.00
13	A₂	721	689	0.00
14	A₂	527	504	0.00
15	B₁	3072	2939	7.49
16	B₁	964	923	0.02
17	B₁	916	876	32.84
18	B₁	685	656	76.41
19	B₁	341	326	10.15
20	B₂	3246	3106	18.86
21	B₂	3217	3078	3.36
22	B₂	1661	1589	0.27
23	B₂	1326	1268	1.73
24	B₂	1272	1217	1.91
25	B₂	1114	1066	2.88
26	B₂	985	942	15.38
27	B₂	820	784	6.81

Atom	x (Å)	y (Å)	z (Å)
H1	0.876	0.000	1.871
H2	-0.876	0.000	1.871
H3	0.000	2.205	0.609
H4	0.000	-2.205	0.609
H5	0.000	1.345	-1.878
H6	0.000	-1.345	-1.878
C7	0.000	1.174	0.282
C8	0.000	-1.174	0.282
C9	0.000	0.000	1.209
C10	0.000	0.731	-0.987
C11	0.000	-0.731	-0.987

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7517	2.6871	2.6871	4.0776	4.0776	2.1612	2.1612	1.0975	3.0767	3.0767
H2	1.7517		2.6871	2.6871	4.0776	4.0776	2.1612	2.1612	1.0975	3.0767	3.0767
H3	2.6871	2.6871		4.4093	2.6305	4.3341	1.0810	3.3947	2.2850	2.1714	3.3415
H4	2.6871	2.6871	4.4093		4.3341	2.6305	3.3947	1.0810	2.2850	3.3415	2.1714
H5	4.0776	4.0776	2.6305	4.3341		2.6908	2.1661	3.3184	3.3674	1.0821	2.2600
H6	4.0776	4.0776	4.3341	2.6305	2.6908		3.3184	2.1661	3.3674	2.2600	1.0821
C7	2.1612	2.1612	1.0810	3.3947	2.1661	3.3184		2.3486	1.4964	1.3434	2.2892
C8	2.1612	2.1612	3.3947	1.0810	3.3184	2.1661	2.3486		1.4964	2.2892	1.3434
C9	1.0975	1.0975	2.2850	2.2850	3.3674	3.3674	1.4964	1.4964		2.3145	2.3145
C10	3.0767	3.0767	2.1714	3.3415	1.0821	2.2600	1.3434	2.2892	2.3145		1.4630
C11	3.0767	3.0767	3.3415	2.1714	2.2600	1.0821	2.2892	1.3434	2.3145	1.4630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	105.886	H1	C9	C7	111.933
H1	C9	C8	111.933	H2	C9	C7	111.933
H2	C9	C8	111.933	H3	C7	C9	124.094
H3	C7	C10	126.846	H4	C8	C9	124.094
H4	C8	C11	126.846	H5	C10	C7	126.187
H5	C10	C11	124.568	H6	C11	C8	126.187
H6	C11	C10	124.568	C7	C9	C8	103.389
C7	C10	C11	109.245	C8	C11	C10	109.245
C9	C7	C10	109.060	C9	C8	C11	109.060

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	0.155
2	H	0.155
3	H	0.107
4	H	0.107
5	H	0.100
6	H	0.100
7	C	-0.156
8	C	-0.156
9	C	-0.214
10	C	-0.100
11	C	-0.100

<r²>	92.349
(<r²>)^1/2	9.610

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)