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	hartrees
Energy at 0K	-194.096912
Energy at 298.15K	-194.103159
HF Energy	-194.096912
Nuclear repulsion energy	157.210943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3255	3109	1.09
2	A₁	3229	3083	9.49
3	A₁	3053	2915	7.73
4	A₁	1586	1515	2.12
5	A₁	1420	1356	3.51
6	A₁	1404	1341	25.84
7	A₁	1134	1083	0.23
8	A₁	1019	973	0.11
9	A₁	934	892	12.88
10	A₁	822	785	0.01
11	A₂	1141	1090	0.00
12	A₂	973	929	0.00
13	A₂	720	687	0.00
14	A₂	530	507	0.00
15	B₁	3087	2948	5.97
16	B₁	974	930	0.01
17	B₁	925	883	35.90
18	B₁	680	649	83.57
19	B₁	333	318	8.67
20	B₂	3249	3103	14.71
21	B₂	3218	3073	3.78
22	B₂	1669	1594	0.00
23	B₂	1327	1267	1.99
24	B₂	1283	1225	1.72
25	B₂	1114	1064	2.75
26	B₂	982	938	15.48
27	B₂	822	785	6.26

Atom	x (Å)	y (Å)	z (Å)
H1	0.878	0.000	1.866
H2	-0.878	0.000	1.866
H3	0.000	2.204	0.605
H4	0.000	-2.204	0.605
H5	0.000	1.345	-1.874
H6	0.000	-1.345	-1.874
C7	0.000	1.174	0.280
C8	0.000	-1.174	0.280
C9	0.000	0.000	1.209
C10	0.000	0.732	-0.984
C11	0.000	-0.732	-0.984

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7551	2.6866	2.6866	4.0700	4.0700	2.1594	2.1594	1.0959	3.0701	3.0701
H2	1.7551		2.6866	2.6866	4.0700	4.0700	2.1594	2.1594	1.0959	3.0701	3.0701
H3	2.6866	2.6866		4.4090	2.6243	4.3299	1.0802	3.3946	2.2856	2.1668	3.3388
H4	2.6866	2.6866	4.4090		4.3299	2.6243	3.3946	1.0802	2.2856	3.3388	2.1668
H5	4.0700	4.0700	2.6243	4.3299		2.6902	2.1611	3.3150	3.3639	1.0811	2.2596
H6	4.0700	4.0700	4.3299	2.6243	2.6902		3.3150	2.1611	3.3639	2.2596	1.0811
C7	2.1594	2.1594	1.0802	3.3946	2.1611	3.3150		2.3489	1.4974	1.3394	2.2872
C8	2.1594	2.1594	3.3946	1.0802	3.3150	2.1611	2.3489		1.4974	2.2872	1.3394
C9	1.0959	1.0959	2.2856	2.2856	3.3639	3.3639	1.4974	1.4974		2.3119	2.3119
C10	3.0701	3.0701	2.1668	3.3388	1.0811	2.2596	1.3394	2.2872	2.3119		1.4634
C11	3.0701	3.0701	3.3388	2.1668	2.2596	1.0811	2.2872	1.3394	2.3119	1.4634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	106.398	H1	C9	C7	111.815
H1	C9	C8	111.815	H2	C9	C7	111.815
H2	C9	C8	111.815	H3	C7	C9	124.134
H3	C7	C10	126.828	H4	C8	C9	124.134
H4	C8	C11	126.828	H5	C10	C7	126.128
H5	C10	C11	124.569	H6	C11	C8	126.128
H6	C11	C10	124.569	C7	C9	C8	103.317
C7	C10	C11	109.303	C8	C11	C10	109.303
C9	C7	C10	109.038	C9	C8	C11	109.038

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

using model chemistry: wB97X-D/TZVP

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	0.142
2	H	0.142
3	H	0.144
4	H	0.144
5	H	0.134
6	H	0.134
7	C	-0.188
8	C	-0.188
9	C	-0.207
10	C	-0.129
11	C	-0.129

<r²>	92.459
(<r²>)^1/2	9.616

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

using model chemistry: wB97X-D/TZVP

States and conformations

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