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	hartrees
Energy at 0K	-192.813500
Energy at 298.15K	-192.820026
HF Energy	-192.813500
Nuclear repulsion energy	157.543494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3383	3063	4.38
2	A₁	3355	3038	15.31
3	A₁	3161	2862	24.09
4	A₁	1729	1566	1.59
5	A₁	1555	1408	2.51
6	A₁	1516	1372	12.08
7	A₁	1222	1106	0.10
8	A₁	1058	958	0.39
9	A₁	976	884	7.39
10	A₁	862	781	0.01
11	A₂	1237	1121	0.00
12	A₂	1072	971	0.00
13	A₂	812	735	0.00
14	A₂	559	506	0.00
15	B₁	3189	2887	20.94
16	B₁	1080	978	1.71
17	B₁	1030	932	28.42
18	B₁	750	679	60.27
19	B₁	381	345	4.65
20	B₂	3374	3055	34.03
21	B₂	3344	3028	2.57
22	B₂	1804	1634	0.49
23	B₂	1438	1302	1.01
24	B₂	1394	1263	1.22
25	B₂	1206	1092	0.85
26	B₂	1028	931	10.91
27	B₂	862	780	6.94

Atom	x (Å)	y (Å)	z (Å)
H1	0.874	0.000	1.866
H2	-0.874	0.000	1.866
H3	0.000	2.197	0.597
H4	0.000	-2.197	0.597
H5	0.000	1.345	-1.866
H6	0.000	-1.345	-1.866
C7	0.000	1.174	0.272
C8	0.000	-1.174	0.272
C9	0.000	0.000	1.215
C10	0.000	0.738	-0.979
C11	0.000	-0.738	-0.979

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7473	2.6833	2.6833	4.0620	4.0620	2.1636	2.1636	1.0894	3.0669	3.0669
H2	1.7473		2.6833	2.6833	4.0620	4.0620	2.1636	2.1636	1.0894	3.0669	3.0669
H3	2.6833	2.6833		4.3933	2.6057	4.3133	1.0731	3.3859	2.2821	2.1471	3.3315
H4	2.6833	2.6833	4.3933		4.3133	2.6057	3.3859	1.0731	2.2821	3.3315	2.1471
H5	4.0620	4.0620	2.6057	4.3133		2.6894	2.1451	3.3037	3.3619	1.0739	2.2639
H6	4.0620	4.0620	4.3133	2.6057	2.6894		3.3037	2.1451	3.3619	2.2639	1.0739
C7	2.1636	2.1636	1.0731	3.3859	2.1451	3.3037		2.3474	1.5056	1.3253	2.2855
C8	2.1636	2.1636	3.3859	1.0731	3.3037	2.1451	2.3474		1.5056	2.2855	1.3253
C9	1.0894	1.0894	2.2821	2.2821	3.3619	3.3619	1.5056	1.5056		2.3157	2.3157
C10	3.0669	3.0669	2.1471	3.3315	1.0739	2.2639	1.3253	2.2855	2.3157		1.4770
C11	3.0669	3.0669	3.3315	2.1471	2.2639	1.0739	2.2855	1.3253	2.3157	1.4770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	106.631	H1	C9	C7	111.973
H1	C9	C8	111.973	H2	C9	C7	111.973
H2	C9	C8	111.973	H3	C7	C9	123.634
H3	C7	C10	126.758	H4	C8	C9	123.634
H4	C8	C11	126.758	H5	C10	C7	126.464
H5	C10	C11	124.365	H6	C11	C8	126.464
H6	C11	C10	124.365	C7	C9	C8	102.442
C7	C10	C11	109.171	C8	C11	C10	109.171
C9	C7	C10	109.608	C9	C8	C11	109.608

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

using model chemistry: HF/6-31G(2df,p)

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	0.144
2	H	0.144
3	H	0.143
4	H	0.143
5	H	0.143
6	H	0.143
7	C	-0.150
8	C	-0.150
9	C	-0.285
10	C	-0.138
11	C	-0.138

<r²>	92.056
(<r²>)^1/2	9.595

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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