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	hartrees
Energy at 0K	-194.101062
Energy at 298.15K	-194.107268
HF Energy	-194.101062
Nuclear repulsion energy	156.396852

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3244	3108	2.97
2	A₁	3220	3084	16.61
3	A₁	3027	2900	11.71
4	A₁	1576	1509	1.74
5	A₁	1448	1387	7.77
6	A₁	1419	1359	9.53
7	A₁	1140	1093	0.15
8	A₁	1022	979	0.02
9	A₁	931	892	8.97
10	A₁	813	779	0.03
11	A₂	1132	1084	0.00
12	A₂	956	916	0.00
13	A₂	711	681	0.00
14	A₂	521	499	0.00
15	B₁	3051	2923	12.49
16	B₁	950	910	0.42
17	B₁	931	892	17.65
18	B₁	688	659	55.86
19	B₁	349	335	9.62
20	B₂	3238	3102	27.81
21	B₂	3209	3074	4.86
22	B₂	1663	1593	0.33
23	B₂	1331	1276	0.79
24	B₂	1282	1229	1.57
25	B₂	1125	1077	1.88
26	B₂	978	937	10.72
27	B₂	814	779	6.12

Atom	x (Å)	y (Å)	z (Å)
H1	0.878	0.000	1.882
H2	-0.878	0.000	1.882
H3	0.000	2.214	0.611
H4	0.000	-2.214	0.611
H5	0.000	1.347	-1.888
H6	0.000	-1.347	-1.888
C7	0.000	1.181	0.282
C8	0.000	-1.181	0.282
C9	0.000	0.000	1.218
C10	0.000	0.735	-0.991
C11	0.000	-0.735	-0.991

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7558	2.6998	2.6998	4.0983	4.0983	2.1743	2.1743	1.1010	3.0930	3.0930
H2	1.7558		2.6998	2.6998	4.0983	4.0983	2.1743	2.1743	1.1010	3.0930	3.0930
H3	2.6998	2.6998		4.4283	2.6448	4.3502	1.0841	3.4114	2.2957	2.1805	3.3563
H4	2.6998	2.6998	4.4283		4.3502	2.6448	3.4114	1.0841	2.2957	3.3563	2.1805
H5	4.0983	4.0983	2.6448	4.3502		2.6940	2.1755	3.3313	3.3848	1.0854	2.2669
H6	4.0983	4.0983	4.3502	2.6448	2.6940		3.3313	2.1755	3.3848	2.2669	1.0854
C7	2.1743	2.1743	1.0841	3.4114	2.1755	3.3313		2.3626	1.5072	1.3487	2.3006
C8	2.1743	2.1743	3.4114	1.0841	3.3313	2.1755	2.3626		1.5072	2.3006	1.3487
C9	1.1010	1.1010	2.2957	2.2957	3.3848	3.3848	1.5072	1.5072		2.3279	2.3279
C10	3.0930	3.0930	2.1805	3.3563	1.0854	2.2669	1.3487	2.3006	2.3279		1.4702
C11	3.0930	3.0930	3.3563	2.1805	2.2669	1.0854	2.3006	1.3487	2.3279	1.4702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	105.752	H1	C9	C7	112.013
H1	C9	C8	112.013	H2	C9	C7	112.013
H2	C9	C8	112.013	H3	C7	C9	123.923
H3	C7	C10	127.006	H4	C8	C9	123.923
H4	C8	C11	127.006	H5	C10	C7	126.363
H5	C10	C11	124.318	H6	C11	C8	126.363
H6	C11	C10	124.318	C7	C9	C8	103.218
C7	C10	C11	109.320	C8	C11	C10	109.320
C9	C7	C10	109.071	C9	C8	C11	109.071

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

using model chemistry: B3LYPultrafine/6-31G*

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	0.167
2	H	0.167
3	H	0.129
4	H	0.129
5	H	0.125
6	H	0.125
7	C	-0.134
8	C	-0.134
9	C	-0.346
10	C	-0.115
11	C	-0.115

<r²>	92.967
(<r²>)^1/2	9.642

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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