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	hartrees
Energy at 0K	-30.881392
Energy at 298.15K	-30.887848
HF Energy	-30.881392
Nuclear repulsion energy	80.917986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3423	3074	6.18
2	A'	3414	3066	49.14
3	A'	3392	3046	22.33
4	A'	3381	3036	1.14
5	A'	3221	2893	35.62
6	A'	1798	1615	0.30
7	A'	1732	1555	2.63
8	A'	1570	1410	3.57
9	A'	1514	1359	10.67
10	A'	1447	1299	1.01
11	A'	1385	1244	0.36
12	A'	1209	1086	0.22
13	A'	1194	1072	1.59
14	A'	1071	962	0.89
15	A'	1036	930	14.02
16	A'	984	884	8.45
17	A'	846	759	8.41
18	A'	844	758	0.02
19	A"	3259	2926	39.81
20	A"	1241	1114	0.00
21	A"	1071	961	1.91
22	A"	1063	955	0.00
23	A"	1016	912	54.53
24	A"	813	730	0.00
25	A"	751	675	101.15
26	A"	542	487	0.00
27	A"	362	325	6.52

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	1.864	0.880
H2	0.000	1.864	-0.880
C3	0.000	1.215	0.000
H4	-2.216	0.590	0.000
C5	-1.186	0.267	0.000
H6	2.216	0.590	0.000
C7	1.186	0.267	0.000
H8	1.359	-1.901	0.000
C9	0.745	-1.013	0.000
H10	-1.359	-1.901	0.000
C11	-0.745	-1.013	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	C11
H1		1.7606	1.0935	2.7035	2.1757	2.7035	2.1757	4.0980	3.0992	4.0980	3.0992
H2	1.7606		1.0935	2.7035	2.1757	2.7035	2.1757	4.0980	3.0992	4.0980	3.0992
C3	1.0935	1.0935		2.3025	1.5190	2.3025	1.5190	3.3994	2.3493	3.3994	2.3493
H4	2.7035	2.7035	2.3025		1.0789	4.4318	3.4176	4.3570	3.3670	2.6335	2.1748
C5	2.1757	2.1757	1.5190	1.0789		3.4176	2.3729	3.3433	2.3171	2.1742	1.3533
H6	2.7035	2.7035	2.3025	4.4318	3.4176		1.0789	2.6335	2.1748	4.3569	3.3670
C7	2.1757	2.1757	1.5190	3.4176	2.3729	1.0789		2.1742	1.3533	3.3433	2.3171
H8	4.0980	4.0980	3.3994	4.3570	3.3433	2.6335	2.1742		1.0795	2.7185	2.2843
C9	3.0992	3.0992	2.3493	3.3670	2.3171	2.1748	1.3533	1.0795		2.2843	1.4908
H10	4.0980	4.0980	3.3994	2.6335	2.1742	4.3569	3.3433	2.7185	2.2843		1.0795
C11	3.0992	3.0992	2.3493	2.1748	1.3533	3.3670	2.3171	2.2843	1.4908	1.0795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	33.002	H1	C9	C7	36.956
H1	C9	C8	154.190	H2	C9	C7	36.956
H2	C9	C8	154.190	H3	C7	C9	109.620
H3	C7	C10	79.051	H4	C8	C9	20.483
H4	C8	C11	11.984	H5	C10	C7	45.031
H5	C10	C11	30.099	H6	C11	C8	51.292
H6	C11	C10	153.075	C7	C9	C8	126.321
C7	C10	C11	14.932	C8	C11	C10	101.783
C9	C7	C10	30.569	C9	C8	C11	32.468

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

using model chemistry: HF/CEP-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	0.113
2	H	0.113
3	C	-0.108
4	H	0.280
5	C	-0.363
6	H	0.280
7	C	-0.363
8	H	0.280
9	C	-0.257
10	H	0.280
11	C	-0.257

<r²>	78.821
(<r²>)^1/2	8.878

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

using model chemistry: HF/CEP-31G*

States and conformations

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