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	hartrees
Energy at 0K	-194.110690
Energy at 298.15K	-194.116905
HF Energy	-194.110690
Nuclear repulsion energy	156.461674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3242	3115	2.67
2	A₁	3217	3091	14.26
3	A₁	3026	2908	10.98
4	A₁	1573	1511	1.96
5	A₁	1429	1373	4.11
6	A₁	1412	1356	13.53
7	A₁	1137	1092	0.13
8	A₁	1020	980	0.03
9	A₁	930	893	9.15
10	A₁	812	780	0.03
11	A₂	1124	1080	0.00
12	A₂	959	921	0.00
13	A₂	714	686	0.00
14	A₂	522	502	0.00
15	B₁	3052	2932	11.42
16	B₁	953	916	0.13
17	B₁	923	887	18.95
18	B₁	687	660	52.21
19	B₁	346	333	9.62
20	B₂	3236	3109	24.43
21	B₂	3207	3081	4.96
22	B₂	1659	1594	0.28
23	B₂	1327	1275	0.77
24	B₂	1274	1224	1.49
25	B₂	1121	1077	1.82
26	B₂	974	936	10.84
27	B₂	813	781	6.20

Atom	x (Å)	y (Å)	z (Å)
H1	0.877	0.000	1.881
H2	-0.877	0.000	1.881
H3	0.000	2.213	0.611
H4	0.000	-2.213	0.611
H5	0.000	1.347	-1.886
H6	0.000	-1.347	-1.886
C7	0.000	1.181	0.282
C8	0.000	-1.181	0.282
C9	0.000	0.000	1.217
C10	0.000	0.735	-0.991
C11	0.000	-0.735	-0.991

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7540	2.6983	2.6983	4.0958	4.0958	2.1729	2.1729	1.1002	3.0915	3.0915
H2	1.7540		2.6983	2.6983	4.0958	4.0958	2.1729	2.1729	1.1002	3.0915	3.0915
H3	2.6983	2.6983		4.4262	2.6427	4.3485	1.0833	3.4099	2.2946	2.1796	3.3549
H4	2.6983	2.6983	4.4262		4.3485	2.6427	3.4099	1.0833	2.2946	3.3549	2.1796
H5	4.0958	4.0958	2.6427	4.3485		2.6944	2.1743	3.3304	3.3827	1.0846	2.2663
H6	4.0958	4.0958	4.3485	2.6427	2.6944		3.3304	2.1743	3.3827	2.2663	1.0846
C7	2.1729	2.1729	1.0833	3.4099	2.1743	3.3304		2.3619	1.5062	1.3487	2.3000
C8	2.1729	2.1729	3.4099	1.0833	3.3304	2.1743	2.3619		1.5062	2.3000	1.3487
C9	1.1002	1.1002	2.2946	2.2946	3.3827	3.3827	1.5062	1.5062		2.3268	2.3268
C10	3.0915	3.0915	2.1796	3.3549	1.0846	2.2663	1.3487	2.3000	2.3268		1.4696
C11	3.0915	3.0915	3.3549	2.1796	2.2663	1.0846	2.3000	1.3487	2.3268	1.4696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	105.711	H1	C9	C7	112.012
H1	C9	C8	112.012	H2	C9	C7	112.012
H2	C9	C8	112.012	H3	C7	C9	123.959
H3	C7	C10	126.988	H4	C8	C9	123.959
H4	C8	C11	126.988	H5	C10	C7	126.309
H5	C10	C11	124.375	H6	C11	C8	126.309
H6	C11	C10	124.375	C7	C9	C8	103.264
C7	C10	C11	109.316	C8	C11	C10	109.316
C9	C7	C10	109.052	C9	C8	C11	109.052

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

using model chemistry: B3LYP/6-31G**

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	0.128
2	H	0.128
3	H	0.084
4	H	0.084
5	H	0.080
6	H	0.080
7	C	-0.098
8	C	-0.098
9	C	-0.249
10	C	-0.070
11	C	-0.070

<r²>	92.909
(<r²>)^1/2	9.639

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

using model chemistry: B3LYP/6-31G**

States and conformations

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