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	hartrees
Energy at 0K	-194.071597
Energy at 298.15K	-194.077859
Nuclear repulsion energy	155.259155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3265	3139	5.02
2	A₁	3230	3104	12.22
3	A₁	3037	2919	13.37
4	A₁	1553	1493	1.04
5	A₁	1446	1390	27.60
6	A₁	1404	1349	11.58
7	A₁	1136	1092	0.60
8	A₁	1027	988	0.41
9	A₁	931	895	17.04
10	A₁	819	787	0.04
11	A₂	1122	1078	0.00
12	A₂	983	945	0.00
13	A₂	740	712	0.00
14	A₂	533	512	0.00
15	B₁	3077	2958	19.14
16	B₁	979	941	0.31
17	B₁	932	896	30.45
18	B₁	699	672	129.56
19	B₁	358	345	13.02
20	B₂	3250	3124	32.13
21	B₂	3219	3094	3.11
22	B₂	1628	1565	0.13
23	B₂	1324	1273	1.75
24	B₂	1279	1229	5.14
25	B₂	1122	1078	3.76
26	B₂	991	953	20.70
27	B₂	823	791	5.33

Atom	x (Å)	y (Å)	z (Å)
H1	0.882	0.000	1.890
H2	-0.882	0.000	1.890
H3	0.000	2.223	0.615
H4	0.000	-2.223	0.615
H5	0.000	1.354	-1.897
H6	0.000	-1.354	-1.897
C7	0.000	1.190	0.286
C8	0.000	-1.190	0.286
C9	0.000	0.000	1.230
C10	0.000	0.740	-1.003
C11	0.000	-0.740	-1.003

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7642	2.7102	2.7102	4.1174	4.1174	2.1826	2.1826	1.1018	3.1129	3.1129
H2	1.7642		2.7102	2.7102	4.1174	4.1174	2.1826	2.1826	1.1018	3.1129	3.1129
H3	2.7102	2.7102		4.4465	2.6588	4.3714	1.0847	3.4286	2.3066	2.1951	3.3758
H4	2.7102	2.7102	4.4465		4.3714	2.6588	3.4286	1.0847	2.3066	3.3758	2.1951
H5	4.1174	4.1174	2.6588	4.3714		2.7077	2.1900	3.3523	3.4075	1.0854	2.2767
H6	4.1174	4.1174	4.3714	2.6588	2.7077		3.3523	2.1900	3.4075	2.2767	1.0854
C7	2.1826	2.1826	1.0847	3.4286	2.1900	3.3523		2.3791	1.5181	1.3652	2.3201
C8	2.1826	2.1826	3.4286	1.0847	3.3523	2.1900	2.3791		1.5181	2.3201	1.3652
C9	1.1018	1.1018	2.3066	2.3066	3.4075	3.4075	1.5181	1.5181		2.3514	2.3514
C10	3.1129	3.1129	2.1951	3.3758	1.0854	2.2767	1.3652	2.3201	2.3514		1.4792
C11	3.1129	3.1129	3.3758	2.1951	2.2767	1.0854	2.3201	1.3652	2.3514	1.4792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	106.380	H1	C9	C7	111.854
H1	C9	C8	111.854	H2	C9	C7	111.854
H2	C9	C8	111.854	H3	C7	C9	123.942
H3	C7	C10	126.892	H4	C8	C9	123.942
H4	C8	C11	126.892	H5	C10	C7	126.288
H5	C10	C11	124.467	H6	C11	C8	126.288
H6	C11	C10	124.467	C7	C9	C8	103.181
C7	C10	C11	109.244	C8	C11	C10	109.244
C9	C7	C10	109.165	C9	C8	C11	109.165

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

using model chemistry: B3LYP/LANL2DZ

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	0.219
2	H	0.219
3	H	0.231
4	H	0.231
5	H	0.234
6	H	0.234
7	C	-0.239
8	C	-0.239
9	C	-0.435
10	C	-0.227
11	C	-0.227

<r²>	94.088
(<r²>)^1/2	9.700

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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