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	hartrees
Energy at 0K	-31.803670
Energy at 298.15K	-31.809791
Nuclear repulsion energy	80.248523

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3222	3112	2.72
2	A₁	3192	3082	14.07
3	A₁	3029	2926	16.49
4	A₁	1562	1509	1.75
5	A₁	1421	1372	9.35
6	A₁	1390	1342	12.04
7	A₁	1112	1074	0.30
8	A₁	1014	979	0.55
9	A₁	921	889	12.61
10	A₁	787	760	0.01
11	A₂	1115	1076	0.00
12	A₂	957	924	0.00
13	A₂	715	691	0.00
14	A₂	503	486	0.00
15	B₁	3062	2957	23.80
16	B₁	951	919	0.44
17	B₁	901	870	52.61
18	B₁	685	662	109.35
19	B₁	329	318	11.84
20	B₂	3215	3105	25.91
21	B₂	3179	3070	3.70
22	B₂	1638	1581	0.02
23	B₂	1306	1261	1.88
24	B₂	1254	1211	0.65
25	B₂	1093	1056	3.15
26	B₂	966	932	15.32
27	B₂	789	762	7.73

Atom	x (Å)	y (Å)	z (Å)
H1	0.887	0.000	1.897
H2	-0.887	0.000	1.897
H3	0.000	2.237	0.619
H4	0.000	-2.237	0.619
H5	0.000	1.365	-1.908
H6	0.000	-1.365	-1.908
C7	0.000	1.196	0.290
C8	0.000	-1.196	0.290
C9	0.000	0.000	1.234
C10	0.000	0.744	-1.008
C11	0.000	-0.744	-1.008

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7744	2.7244	2.7244	4.1384	4.1384	2.1907	2.1907	1.1079	3.1274	3.1274
H2	1.7744		2.7244	2.7244	4.1384	4.1384	2.1907	2.1907	1.1079	3.1274	3.1274
H3	2.7244	2.7244		4.4733	2.6730	4.3998	1.0919	3.4480	2.3195	2.2086	3.3958
H4	2.7244	2.7244	4.4733		4.3998	2.6730	3.4480	1.0919	2.3195	3.3958	2.2086
H5	4.1384	4.1384	2.6730	4.3998		2.7301	2.2042	3.3744	3.4249	1.0932	2.2925
H6	4.1384	4.1384	4.3998	2.6730	2.7301		3.3744	2.2042	3.4249	2.2925	1.0932
C7	2.1907	2.1907	1.0919	3.4480	2.2042	3.3744		2.3912	1.5230	1.3747	2.3337
C8	2.1907	2.1907	3.4480	1.0919	3.3744	2.2042	2.3912		1.5230	2.3337	1.3747
C9	1.1079	1.1079	2.3195	2.3195	3.4249	3.4249	1.5230	1.5230		2.3619	2.3619
C10	3.1274	3.1274	2.2086	3.3958	1.0932	2.2925	1.3747	2.3337	2.3619		1.4874
C11	3.1274	3.1274	3.3958	2.2086	2.2925	1.0932	2.3337	1.3747	2.3619	1.4874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	106.414	H1	C9	C7	111.779
H1	C9	C8	111.779	H2	C9	C7	111.779
H2	C9	C8	111.779	H3	C7	C9	124.170
H3	C7	C10	126.745	H4	C8	C9	124.170
H4	C8	C11	126.745	H5	C10	C7	126.167
H5	C10	C11	124.640	H6	C11	C8	126.167
H6	C11	C10	124.640	C7	C9	C8	103.443
C7	C10	C11	109.193	C8	C11	C10	109.193
C9	C7	C10	109.085	C9	C8	C11	109.085

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

using model chemistry: B3LYP/CEP-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	0.149
2	H	0.149
3	H	0.305
4	H	0.305
5	H	0.305
6	H	0.305
7	C	-0.368
8	C	-0.368
9	C	-0.219
10	C	-0.281
11	C	-0.281

<r²>	79.394
(<r²>)^1/2	8.910

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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