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	hartrees
Energy at 0K	-192.775267
Energy at 298.15K	-192.781410
HF Energy	-192.775267
Nuclear repulsion energy	155.030925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3194	3165	3.23
2	A₁	3164	3135	6.60
3	A₁	2978	2951	3.00
4	A₁	1499	1485	0.21
5	A₁	1411	1399	18.22
6	A₁	1360	1347	10.39
7	A₁	1123	1113	0.39
8	A₁	985	976	0.08
9	A₁	893	885	11.24
10	A₁	819	812	0.00
11	A₂	1134	1123	0.00
12	A₂	928	919	0.00
13	A₂	695	689	0.00
14	A₂	517	512	0.00
15	B₁	3013	2985	4.18
16	B₁	923	914	0.85
17	B₁	888	880	20.49
18	B₁	665	659	89.78
19	B₁	338	335	16.48
20	B₂	3182	3153	15.89
21	B₂	3154	3126	2.77
22	B₂	1582	1567	1.65
23	B₂	1296	1285	0.38
24	B₂	1218	1207	8.67
25	B₂	1106	1096	2.12
26	B₂	956	948	14.84
27	B₂	817	810	4.13

Atom	x (Å)	y (Å)	z (Å)
H1	0.895	0.000	1.885
H2	-0.895	0.000	1.885
H3	0.000	2.229	0.620
H4	0.000	-2.229	0.620
H5	0.000	1.353	-1.903
H6	0.000	-1.353	-1.903
C7	0.000	1.193	0.284
C8	0.000	-1.193	0.284
C9	0.000	0.000	1.231
C10	0.000	0.742	-1.000
C11	0.000	-0.742	-1.000

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7895	2.7150	2.7150	4.1207	4.1207	2.1881	2.1881	1.1085	3.1109	3.1109
H2	1.7895		2.7150	2.7150	4.1207	4.1207	2.1881	2.1881	1.1085	3.1109	3.1109
H3	2.7150	2.7150		4.4589	2.6706	4.3820	1.0894	3.4391	2.3116	2.2001	3.3843
H4	2.7150	2.7150	4.4589		4.3820	2.6706	3.4391	1.0894	2.3116	3.3843	2.2001
H5	4.1207	4.1207	2.6706	4.3820		2.7068	2.1927	3.3567	3.4133	1.0901	2.2810
H6	4.1207	4.1207	4.3820	2.6706	2.7068		3.3567	2.1927	3.4133	2.2810	1.0901
C7	2.1881	2.1881	1.0894	3.4391	2.1927	3.3567		2.3865	1.5232	1.3617	2.3224
C8	2.1881	2.1881	3.4391	1.0894	3.3567	2.1927	2.3865		1.5232	2.3224	1.3617
C9	1.1085	1.1085	2.3116	2.3116	3.4133	3.4133	1.5232	1.5232		2.3513	2.3513
C10	3.1109	3.1109	2.2001	3.3843	1.0901	2.2810	1.3617	2.3224	2.3513		1.4831
C11	3.1109	3.1109	3.3843	2.2001	2.2810	1.0901	2.3224	1.3617	2.3513	1.4831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	107.636	H1	C9	C7	111.526
H1	C9	C8	111.526	H2	C9	C7	111.526
H2	C9	C8	111.526	H3	C7	C9	123.605
H3	C7	C10	127.339	H4	C8	C9	123.605
H4	C8	C11	127.339	H5	C10	C7	126.483
H5	C10	C11	124.145	H6	C11	C8	126.483
H6	C11	C10	124.145	C7	C9	C8	103.144
C7	C10	C11	109.372	C8	C11	C10	109.372
C9	C7	C10	109.056	C9	C8	C11	109.056

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

using model chemistry: PBEPBE/3-21G

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	0.242
2	H	0.242
3	H	0.191
4	H	0.191
5	H	0.188
6	H	0.188
7	C	-0.180
8	C	-0.180
9	C	-0.496
10	C	-0.193
11	C	-0.193

<r²>	94.305
(<r²>)^1/2	9.711

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

using model chemistry: PBEPBE/3-21G

States and conformations

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