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	hartrees
Energy at 0K	-194.011205
Energy at 298.15K	-194.017308
HF Energy	-194.011205
Nuclear repulsion energy	155.588056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3157	3140	2.39
2	A₁	3130	3113	17.22
3	A₁	2936	2920	11.80
4	A₁	1494	1485	1.41
5	A₁	1373	1365	4.63
6	A₁	1357	1349	12.91
7	A₁	1103	1097	0.09
8	A₁	989	984	0.04
9	A₁	896	891	9.09
10	A₁	790	786	0.06
11	A₂	1082	1076	0.00
12	A₂	923	917	0.00
13	A₂	690	686	0.00
14	A₂	508	505	0.00
15	B₁	2955	2939	10.14
16	B₁	915	910	2.38
17	B₁	890	885	16.12
18	B₁	672	668	42.74
19	B₁	341	339	7.73
20	B₂	3151	3134	25.58
21	B₂	3119	3102	5.52
22	B₂	1581	1572	0.18
23	B₂	1273	1266	0.57
24	B₂	1217	1210	1.68
25	B₂	1089	1083	1.60
26	B₂	944	938	9.85
27	B₂	790	786	5.08

Atom	x (Å)	y (Å)	z (Å)
H1	0.880	0.000	1.895
H2	-0.880	0.000	1.895
H3	0.000	2.224	0.617
H4	0.000	-2.224	0.617
H5	0.000	1.349	-1.899
H6	0.000	-1.349	-1.899
C7	0.000	1.188	0.283
C8	0.000	-1.188	0.283
C9	0.000	0.000	1.223
C10	0.000	0.737	-0.997
C11	0.000	-0.737	-0.997

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7607	2.7117	2.7117	4.1217	4.1217	2.1874	2.1874	1.1072	3.1115	3.1115
H2	1.7607		2.7117	2.7117	4.1217	4.1217	2.1874	2.1874	1.1072	3.1115	3.1115
H3	2.7117	2.7117		4.4480	2.6641	4.3699	1.0881	3.4287	2.3051	2.1945	3.3727
H4	2.7117	2.7117	4.4480		4.3699	2.6641	3.4287	1.0881	2.3051	3.3727	2.1945
H5	4.1217	4.1217	2.6641	4.3699		2.6976	2.1882	3.3466	3.4014	1.0898	2.2728
H6	4.1217	4.1217	4.3699	2.6641	2.6976		3.3466	2.1882	3.4014	2.2728	1.0898
C7	2.1874	2.1874	1.0881	3.4287	2.1882	3.3466		2.3768	1.5153	1.3573	2.3124
C8	2.1874	2.1874	3.4287	1.0881	3.3466	2.1882	2.3768		1.5153	2.3124	1.3573
C9	1.1072	1.1072	2.3051	2.3051	3.4014	3.4014	1.5153	1.5153		2.3396	2.3396
C10	3.1115	3.1115	2.1945	3.3727	1.0898	2.2728	1.3573	2.3124	2.3396		1.4747
C11	3.1115	3.1115	3.3727	2.1945	2.2728	1.0898	2.3124	1.3573	2.3396	1.4747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	105.331	H1	C9	C7	112.104
H1	C9	C8	112.104	H2	C9	C7	112.104
H2	C9	C8	112.104	H3	C7	C9	123.774
H3	C7	C10	127.284	H4	C8	C9	123.774
H4	C8	C11	127.284	H5	C10	C7	126.462
H5	C10	C11	124.129	H6	C11	C8	126.462
H6	C11	C10	124.129	C7	C9	C8	103.299
C7	C10	C11	109.408	C8	C11	C10	109.408
C9	C7	C10	108.942	C9	C8	C11	108.942

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

using model chemistry: BLYP/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	0.111
2	H	0.111
3	H	0.072
4	H	0.072
5	H	0.069
6	H	0.069
7	C	-0.061
8	C	-0.061
9	C	-0.270
10	C	-0.056
11	C	-0.056

<r²>	93.852
(<r²>)^1/2	9.688

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

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

States and conformations

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