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	hartrees
Energy at 0K	-193.985296
Energy at 298.15K	-193.991607
HF Energy	-193.985296
Nuclear repulsion energy	156.183682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3281	3142	4.83
2	A₁	3250	3112	11.84
3	A₁	3044	2915	8.57
4	A₁	1578	1511	1.55
5	A₁	1457	1395	18.92
6	A₁	1426	1365	9.25
7	A₁	1157	1108	0.25
8	A₁	1039	995	0.00
9	A₁	945	905	12.33
10	A₁	835	799	0.00
11	A₂	1143	1095	0.00
12	A₂	985	943	0.00
13	A₂	739	708	0.00
14	A₂	538	515	0.00
15	B₁	3080	2950	9.78
16	B₁	977	935	0.28
17	B₁	943	903	22.15
18	B₁	702	673	88.96
19	B₁	359	344	13.09
20	B₂	3269	3131	28.45
21	B₂	3239	3102	3.08
22	B₂	1660	1590	0.84
23	B₂	1347	1290	0.76
24	B₂	1289	1235	5.45
25	B₂	1143	1094	2.21
26	B₂	1002	960	14.36
27	B₂	837	801	5.48

Atom	x (Å)	y (Å)	z (Å)
H1	0.879	0.000	1.883
H2	-0.879	0.000	1.883
H3	0.000	2.213	0.614
H4	0.000	-2.213	0.614
H5	0.000	1.347	-1.889
H6	0.000	-1.347	-1.889
C7	0.000	1.182	0.284
C8	0.000	-1.182	0.284
C9	0.000	0.000	1.220
C10	0.000	0.735	-0.995
C11	0.000	-0.735	-0.995

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7584	2.6980	2.6980	4.1005	4.1005	2.1743	2.1743	1.1009	3.0976	3.0976
H2	1.7584		2.6980	2.6980	4.1005	4.1005	2.1743	2.1743	1.1009	3.0976	3.0976
H3	2.6980	2.6980		4.4259	2.6491	4.3518	1.0826	3.4111	2.2944	2.1849	3.3587
H4	2.6980	2.6980	4.4259		4.3518	2.6491	3.4111	1.0826	2.2944	3.3587	2.1849
H5	4.1005	4.1005	2.6491	4.3518		2.6933	2.1790	3.3340	3.3885	1.0833	2.2657
H6	4.1005	4.1005	4.3518	2.6491	2.6933		3.3340	2.1790	3.3885	2.2657	1.0833
C7	2.1743	2.1743	1.0826	3.4111	2.1790	3.3340		2.3642	1.5082	1.3545	2.3045
C8	2.1743	2.1743	3.4111	1.0826	3.3340	2.1790	2.3642		1.5082	2.3045	1.3545
C9	1.1009	1.1009	2.2944	2.2944	3.3885	3.3885	1.5082	1.5082		2.3341	2.3341
C10	3.0976	3.0976	2.1849	3.3587	1.0833	2.2657	1.3545	2.3045	2.3341		1.4703
C11	3.0976	3.0976	3.3587	2.1849	2.2657	1.0833	2.3045	1.3545	2.3341	1.4703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	106.003	H1	C9	C7	111.947
H1	C9	C8	111.947	H2	C9	C7	111.947
H2	C9	C8	111.947	H3	C7	C9	123.823
H3	C7	C10	127.053	H4	C8	C9	123.823
H4	C8	C11	127.053	H5	C10	C7	126.363
H5	C10	C11	124.368	H6	C11	C8	126.363
H6	C11	C10	124.368	C7	C9	C8	103.214
C7	C10	C11	109.269	C8	C11	C10	109.269
C9	C7	C10	109.124	C9	C8	C11	109.124

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

using model chemistry: B3PW91/6-31G

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	0.195
2	H	0.195
3	H	0.159
4	H	0.159
5	H	0.159
6	H	0.159
7	C	-0.159
8	C	-0.159
9	C	-0.418
10	C	-0.144
11	C	-0.144

<r²>	93.094
(<r²>)^1/2	9.649

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

using model chemistry: B3PW91/6-31G

States and conformations

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