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	hartrees
Energy at 0K	-31.824161
Energy at 298.15K	-31.830330
Nuclear repulsion energy	80.751489

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3207	3108	3.86
2	A₁	3182	3085	23.24
3	A₁	3004	2912	18.53
4	A₁	1531	1484	1.25
5	A₁	1432	1388	10.25
6	A₁	1391	1348	9.80
7	A₁	1117	1082	0.23
8	A₁	997	967	0.19
9	A₁	911	883	9.92
10	A₁	801	777	0.00
11	A₂	1122	1087	0.00
12	A₂	957	927	0.00
13	A₂	707	685	0.00
14	A₂	513	497	0.00
15	B₁	3029	2937	17.98
16	B₁	946	917	0.13
17	B₁	915	887	33.58
18	B₁	681	660	81.29
19	B₁	343	333	8.89
20	B₂	3200	3102	37.40
21	B₂	3172	3075	4.50
22	B₂	1615	1565	0.01
23	B₂	1307	1267	0.97
24	B₂	1262	1223	1.06
25	B₂	1102	1069	2.31
26	B₂	957	928	13.66
27	B₂	804	779	6.23

Atom	x (Å)	y (Å)	z (Å)
H1	0.881	0.000	1.890
H2	-0.881	0.000	1.890
H3	0.000	2.226	0.610
H4	0.000	-2.226	0.610
H5	0.000	1.357	-1.895
H6	0.000	-1.357	-1.895
C7	0.000	1.190	0.284
C8	0.000	-1.190	0.284
C9	0.000	0.000	1.227
C10	0.000	0.741	-0.998
C11	0.000	-0.741	-0.998

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7625	2.7148	2.7148	4.1161	4.1161	2.1844	2.1844	1.1025	3.1086	3.1086
H2	1.7625		2.7148	2.7148	4.1161	4.1161	2.1844	2.1844	1.1025	3.1086	3.1086
H3	2.7148	2.7148		4.4527	2.6522	4.3722	1.0870	3.4316	2.3102	2.1893	3.3752
H4	2.7148	2.7148	4.4527		4.3722	2.6522	3.4316	1.0870	2.3102	3.3752	2.1893
H5	4.1161	4.1161	2.6522	4.3722		2.7133	2.1851	3.3512	3.4044	1.0882	2.2815
H6	4.1161	4.1161	4.3722	2.6522	2.7133		3.3512	2.1851	3.4044	2.2815	1.0882
C7	2.1844	2.1844	1.0870	3.4316	2.1851	3.3512		2.3793	1.5185	1.3577	2.3172
C8	2.1844	2.1844	3.4316	1.0870	3.3512	2.1851	2.3793		1.5185	2.3172	1.3577
C9	1.1025	1.1025	2.3102	2.3102	3.4044	3.4044	1.5185	1.5185		2.3452	2.3452
C10	3.1086	3.1086	2.1893	3.3752	1.0882	2.2815	1.3577	2.3172	2.3452		1.4820
C11	3.1086	3.1086	3.3752	2.1893	2.2815	1.0882	2.3172	1.3577	2.3452	1.4820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	106.132	H1	C9	C7	111.927
H1	C9	C8	111.927	H2	C9	C7	111.927
H2	C9	C8	111.927	H3	C7	C9	124.078
H3	C7	C10	126.797	H4	C8	C9	124.078
H4	C8	C11	126.797	H5	C10	C7	126.246
H5	C10	C11	124.456	H6	C11	C8	126.246
H6	C11	C10	124.456	C7	C9	C8	103.155
C7	C10	C11	109.298	C8	C11	C10	109.298
C9	C7	C10	109.125	C9	C8	C11	109.125

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

using model chemistry: B3LYP/CEP-121G*

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	0.174
2	H	0.174
3	H	0.190
4	H	0.190
5	H	0.194
6	H	0.194
7	C	-0.197
8	C	-0.197
9	C	-0.386
10	C	-0.168
11	C	-0.168

<r²>	79.028
(<r²>)^1/2	8.890

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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