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	hartrees
Energy at 0K	-194.169812
Energy at 298.15K	-194.176051
HF Energy	-194.169812
Nuclear repulsion energy	156.840773

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3230	3118	1.92
2	A₁	3206	3095	10.81
3	A₁	3018	2914	9.14
4	A₁	1551	1497	1.12
5	A₁	1418	1368	9.07
6	A₁	1401	1352	17.91
7	A₁	1135	1096	0.27
8	A₁	1012	977	0.18
9	A₁	923	891	11.45
10	A₁	820	792	0.00
11	A₂	1127	1088	0.00
12	A₂	956	923	0.00
13	A₂	715	690	0.00
14	A₂	524	506	0.00
15	B₁	3040	2935	7.13
16	B₁	956	923	0.41
17	B₁	920	888	31.05
18	B₁	681	658	82.13
19	B₁	347	335	8.40
20	B₂	3223	3112	16.60
21	B₂	3196	3085	3.49
22	B₂	1638	1581	0.02
23	B₂	1321	1275	0.89
24	B₂	1270	1226	2.23
25	B₂	1118	1079	2.44
26	B₂	970	937	15.51
27	B₂	822	793	5.67

Atom	x (Å)	y (Å)	z (Å)
H1	0.881	0.000	1.864
H2	-0.881	0.000	1.864
H3	0.000	2.207	0.618
H4	0.000	-2.207	0.618
H5	0.000	1.336	-1.884
H6	0.000	-1.336	-1.884
C7	0.000	1.181	0.280
C8	0.000	-1.181	0.280
C9	0.000	0.000	1.211
C10	0.000	0.734	-0.986
C11	0.000	-0.734	-0.986

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7623	2.6834	2.6834	4.0748	4.0748	2.1630	2.1630	1.0968	3.0715	3.0715
H2	1.7623		2.6834	2.6834	4.0748	4.0748	2.1630	2.1630	1.0968	3.0715	3.0715
H3	2.6834	2.6834		4.4147	2.6492	4.3374	1.0804	3.4052	2.2855	2.1779	3.3501
H4	2.6834	2.6834	4.4147		4.3374	2.6492	3.4052	1.0804	2.2855	3.3501	2.1779
H5	4.0748	4.0748	2.6492	4.3374		2.6716	2.1696	3.3193	3.3703	1.0811	2.2561
H6	4.0748	4.0748	4.3374	2.6492	2.6716		3.3193	2.1696	3.3703	2.2561	1.0811
C7	2.1630	2.1630	1.0804	3.4052	2.1696	3.3193		2.3622	1.5034	1.3427	2.2957
C8	2.1630	2.1630	3.4052	1.0804	3.3193	2.1696	2.3622		1.5034	2.2957	1.3427
C9	1.0968	1.0968	2.2855	2.2855	3.3703	3.3703	1.5034	1.5034		2.3157	2.3157
C10	3.0715	3.0715	2.1779	3.3501	1.0811	2.2561	1.3427	2.2957	2.3157		1.4678
C11	3.0715	3.0715	3.3501	2.1779	2.2561	1.0811	2.2957	1.3427	2.3157	1.4678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	106.909	H1	C9	C7	111.619
H1	C9	C8	111.619	H2	C9	C7	111.619
H2	C9	C8	111.619	H3	C7	C9	123.562
H3	C7	C10	127.668	H4	C8	C9	123.562
H4	C8	C11	127.668	H5	C10	C7	126.715
H5	C10	C11	123.831	H6	C11	C8	126.715
H6	C11	C10	123.831	C7	C9	C8	103.552
C7	C10	C11	109.454	C8	C11	C10	109.454
C9	C7	C10	108.770	C9	C8	C11	108.770

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

using model chemistry: B3LYP/TZVP

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	0.137
2	H	0.137
3	H	0.129
4	H	0.129
5	H	0.120
6	H	0.120
7	C	-0.158
8	C	-0.158
9	C	-0.223
10	C	-0.116
11	C	-0.116

<r²>	93.066
(<r²>)^1/2	9.647

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

using model chemistry: B3LYP/TZVP

States and conformations

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