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	hartrees
Energy at 0K	-193.862909
Energy at 298.15K	-193.869126
HF Energy	-193.862909
Nuclear repulsion energy	156.886101

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3274	3111	2.66
2	A₁	3249	3087	12.15
3	A₁	3057	2905	7.63
4	A₁	1599	1519	2.24
5	A₁	1441	1369	3.56
6	A₁	1425	1354	18.77
7	A₁	1143	1087	0.17
8	A₁	1041	989	0.02
9	A₁	952	904	10.94
10	A₁	814	774	0.04
11	A₂	1134	1078	0.00
12	A₂	961	913	0.00
13	A₂	716	680	0.00
14	A₂	523	497	0.00
15	B₁	3090	2936	7.33
16	B₁	955	908	0.16
17	B₁	925	879	22.46
18	B₁	689	654	64.88
19	B₁	343	326	11.61
20	B₂	3267	3105	20.87
21	B₂	3238	3077	4.08
22	B₂	1681	1598	0.49
23	B₂	1341	1274	1.70
24	B₂	1286	1223	1.59
25	B₂	1125	1069	2.64
26	B₂	994	945	12.44
27	B₂	814	773	7.08

Atom	x (Å)	y (Å)	z (Å)
H1	0.878	0.000	1.875
H2	-0.878	0.000	1.875
H3	0.000	2.209	0.613
H4	0.000	-2.209	0.613
H5	0.000	1.346	-1.884
H6	0.000	-1.346	-1.884
C7	0.000	1.176	0.283
C8	0.000	-1.176	0.283
C9	0.000	0.000	1.211
C10	0.000	0.732	-0.989
C11	0.000	-0.732	-0.989

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7551	2.6912	2.6912	4.0878	4.0878	2.1655	2.1655	1.1006	3.0835	3.0835
H2	1.7551		2.6912	2.6912	4.0878	4.0878	2.1655	2.1655	1.1006	3.0835	3.0835
H3	2.6912	2.6912		4.4176	2.6412	4.3439	1.0841	3.4010	2.2884	2.1784	3.3486
H4	2.6912	2.6912	4.4176		4.3439	2.6412	3.4010	1.0841	2.2884	3.3486	2.1784
H5	4.0878	4.0878	2.6412	4.3439		2.6923	2.1730	3.3248	3.3746	1.0853	2.2627
H6	4.0878	4.0878	4.3439	2.6412	2.6923		3.3248	2.1730	3.3746	2.2627	1.0853
C7	2.1655	2.1655	1.0841	3.4010	2.1730	3.3248		2.3522	1.4982	1.3467	2.2929
C8	2.1655	2.1655	3.4010	1.0841	3.3248	2.1730	2.3522		1.4982	2.2929	1.3467
C9	1.1006	1.1006	2.2884	2.2884	3.3746	3.3746	1.4982	1.4982		2.3182	2.3182
C10	3.0835	3.0835	2.1784	3.3486	1.0853	2.2627	1.3467	2.2929	2.3182		1.4641
C11	3.0835	3.0835	3.3486	2.1784	2.2627	1.0853	2.2929	1.3467	2.3182	1.4641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	105.749	H1	C9	C7	111.957
H1	C9	C8	111.957	H2	C9	C7	111.957
H2	C9	C8	111.957	H3	C7	C9	124.000
H3	C7	C10	126.973	H4	C8	C9	124.000
H4	C8	C11	126.973	H5	C10	C7	126.288
H5	C10	C11	124.459	H6	C11	C8	126.288
H6	C11	C10	124.459	C7	C9	C8	103.442
C7	C10	C11	109.253	C8	C11	C10	109.253
C9	C7	C10	109.027	C9	C8	C11	109.027

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

using model chemistry: PBE1PBE/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	0.201
2	H	0.201
3	H	0.167
4	H	0.167
5	H	0.164
6	H	0.164
7	C	-0.171
8	C	-0.171
9	C	-0.414
10	C	-0.154
11	C	-0.154

<r²>	92.357
(<r²>)^1/2	9.610

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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