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	hartrees
Energy at 0K	-194.069639
Energy at 298.15K	-194.075868
HF Energy	-194.069639
Nuclear repulsion energy	156.864762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3274	3116	2.30
2	A₁	3249	3092	10.55
3	A₁	3056	2909	7.46
4	A₁	1582	1505	2.22
5	A₁	1425	1356	0.00
6	A₁	1407	1339	28.20
7	A₁	1138	1084	0.32
8	A₁	1036	986	0.23
9	A₁	947	901	12.74
10	A₁	814	774	0.01
11	A₂	1125	1071	0.00
12	A₂	961	915	0.00
13	A₂	719	685	0.00
14	A₂	524	499	0.00
15	B₁	3091	2942	4.52
16	B₁	961	915	0.10
17	B₁	917	873	39.13
18	B₁	685	652	89.55
19	B₁	340	324	9.43
20	B₂	3267	3110	17.08
21	B₂	3239	3083	3.26
22	B₂	1663	1583	0.02
23	B₂	1333	1269	1.68
24	B₂	1279	1217	1.73
25	B₂	1120	1066	3.29
26	B₂	987	939	16.69
27	B₂	815	776	7.56

Atom	x (Å)	y (Å)	z (Å)
H1	0.877	0.000	1.874
H2	-0.877	0.000	1.874
H3	0.000	2.208	0.611
H4	0.000	-2.208	0.611
H5	0.000	1.347	-1.882
H6	0.000	-1.347	-1.882
C7	0.000	1.176	0.284
C8	0.000	-1.176	0.284
C9	0.000	0.000	1.212
C10	0.000	0.732	-0.990
C11	0.000	-0.732	-0.990

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7538	2.6907	2.6907	4.0850	4.0850	2.1635	2.1635	1.0987	3.0831	3.0831
H2	1.7538		2.6907	2.6907	4.0850	4.0850	2.1635	2.1635	1.0987	3.0831	3.0831
H3	2.6907	2.6907		4.4161	2.6369	4.3417	1.0825	3.3999	2.2884	2.1774	3.3473
H4	2.6907	2.6907	4.4161		4.3417	2.6369	3.3999	1.0825	2.2884	3.3473	2.1774
H5	4.0850	4.0850	2.6369	4.3417		2.6940	2.1721	3.3249	3.3741	1.0834	2.2621
H6	4.0850	4.0850	4.3417	2.6369	2.6940		3.3249	2.1721	3.3741	2.2621	1.0834
C7	2.1635	2.1635	1.0825	3.3999	2.1721	3.3249		2.3523	1.4983	1.3488	2.2940
C8	2.1635	2.1635	3.3999	1.0825	3.3249	2.1721	2.3523		1.4983	2.2940	1.3488
C9	1.0987	1.0987	2.2884	2.2884	3.3741	3.3741	1.4983	1.4983		2.3202	2.3202
C10	3.0831	3.0831	2.1774	3.3473	1.0834	2.2621	1.3488	2.2940	2.3202		1.4637
C11	3.0831	3.0831	3.3473	2.1774	2.2621	1.0834	2.2940	1.3488	2.3202	1.4637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	105.907	H1	C9	C7	111.915
H1	C9	C8	111.915	H2	C9	C7	111.915
H2	C9	C8	111.915	H3	C7	C9	124.137
H3	C7	C10	126.814	H4	C8	C9	124.137
H4	C8	C11	126.814	H5	C10	C7	126.170
H5	C10	C11	124.599	H6	C11	C8	126.170
H6	C11	C10	124.599	C7	C9	C8	103.438
C7	C10	C11	109.232	C8	C11	C10	109.232
C9	C7	C10	109.049	C9	C8	C11	109.049

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

using model chemistry: mPW1PW91/6-31+G**

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	0.194
2	H	0.194
3	H	0.160
4	H	0.160
5	H	0.156
6	H	0.156
7	C	-0.083
8	C	-0.083
9	C	-0.551
10	C	-0.151
11	C	-0.151

<r²>	92.858
(<r²>)^1/2	9.636

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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