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	hartrees
Energy at 0K	-194.071737
Energy at 298.15K	-194.078001
HF Energy	-194.071737
Nuclear repulsion energy	155.241552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3266	3140	5.07
2	A₁	3230	3105	12.45
3	A₁	3037	2920	13.51
4	A₁	1553	1493	1.04
5	A₁	1446	1390	27.57
6	A₁	1404	1349	11.56
7	A₁	1136	1092	0.59
8	A₁	1027	987	0.41
9	A₁	931	895	17.03
10	A₁	819	787	0.04
11	A₂	1121	1078	0.00
12	A₂	983	945	0.00
13	A₂	740	712	0.00
14	A₂	533	512	0.00
15	B₁	3078	2958	18.99
16	B₁	979	941	0.31
17	B₁	932	896	30.56
18	B₁	699	672	128.40
19	B₁	358	345	12.87
20	B₂	3251	3125	32.65
21	B₂	3219	3095	3.13
22	B₂	1627	1565	0.13
23	B₂	1324	1273	1.74
24	B₂	1278	1229	5.11
25	B₂	1121	1078	3.76
26	B₂	991	953	20.67
27	B₂	823	791	5.35

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	-1.898
H6	0.000	-1.354	-1.898
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	2.7104	2.7104	4.1178	4.1178	2.1828	2.1828	1.1018	3.1132	3.1132
H2	1.7642		2.7104	2.7104	4.1178	4.1178	2.1828	2.1828	1.1018	3.1132	3.1132
H3	2.7104	2.7104		4.4468	2.6590	4.3718	1.0847	3.4289	2.3067	2.1953	3.3761
H4	2.7104	2.7104	4.4468		4.3718	2.6590	3.4289	1.0847	2.3067	3.3761	2.1953
H5	4.1178	4.1178	2.6590	4.3718		2.7080	2.1902	3.3527	3.4078	1.0854	2.2769
H6	4.1178	4.1178	4.3718	2.6590	2.7080		3.3527	2.1902	3.4078	2.2769	1.0854
C7	2.1828	2.1828	1.0847	3.4289	2.1902	3.3527		2.3794	1.5183	1.3654	2.3205
C8	2.1828	2.1828	3.4289	1.0847	3.3527	2.1902	2.3794		1.5183	2.3205	1.3654
C9	1.1018	1.1018	2.3067	2.3067	3.4078	3.4078	1.5183	1.5183		2.3518	2.3518
C10	3.1132	3.1132	2.1953	3.3761	1.0854	2.2769	1.3654	2.3205	2.3518		1.4794
C11	3.1132	3.1132	3.3761	2.1953	2.2769	1.0854	2.3205	1.3654	2.3518	1.4794

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	123.943
H3	C7	C10	126.891	H4	C8	C9	123.943
H4	C8	C11	126.891	H5	C10	C7	126.287
H5	C10	C11	124.470	H6	C11	C8	126.287
H6	C11	C10	124.470	C7	C9	C8	103.182
C7	C10	C11	109.243	C8	C11	C10	109.243
C9	C7	C10	109.166	C9	C8	C11	109.166

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

using model chemistry: B3LYP/SDD

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	0.217
2	H	0.217
3	H	0.230
4	H	0.230
5	H	0.233
6	H	0.233
7	C	-0.237
8	C	-0.237
9	C	-0.434
10	C	-0.227
11	C	-0.227

<r²>	94.118
(<r²>)^1/2	9.701

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

using model chemistry: B3LYP/SDD

States and conformations

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