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	hartrees
Energy at 0K	-194.044907
Energy at 298.15K	-194.051110
HF Energy	-194.044907
Nuclear repulsion energy	156.634963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3254	3124	2.37
2	A₁	3229	3101	11.74
3	A₁	3037	2916	8.16
4	A₁	1567	1505	2.11
5	A₁	1416	1359	0.04
6	A₁	1399	1343	27.45
7	A₁	1132	1087	0.32
8	A₁	1029	988	0.22
9	A₁	939	902	12.60
10	A₁	809	777	0.01
11	A₂	1117	1073	0.00
12	A₂	953	915	0.00
13	A₂	712	684	0.00
14	A₂	521	500	0.00
15	B₁	3070	2948	4.97
16	B₁	952	914	0.05
17	B₁	911	874	37.29
18	B₁	680	653	87.68
19	B₁	339	325	9.51
20	B₂	3248	3118	18.58
21	B₂	3219	3091	3.49
22	B₂	1650	1584	0.03
23	B₂	1323	1270	1.55
24	B₂	1269	1219	1.78
25	B₂	1114	1069	3.21
26	B₂	980	941	16.43
27	B₂	811	778	7.34

Atom	x (Å)	y (Å)	z (Å)
H1	0.878	0.000	1.877
H2	-0.878	0.000	1.877
H3	0.000	2.211	0.612
H4	0.000	-2.211	0.612
H5	0.000	1.348	-1.885
H6	0.000	-1.348	-1.885
C7	0.000	1.178	0.284
C8	0.000	-1.178	0.284
C9	0.000	0.000	1.214
C10	0.000	0.733	-0.991
C11	0.000	-0.733	-0.991

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7554	2.6947	2.6947	4.0915	4.0915	2.1670	2.1670	1.1003	3.0880	3.0880
H2	1.7554		2.6947	2.6947	4.0915	4.0915	2.1670	2.1670	1.1003	3.0880	3.0880
H3	2.6947	2.6947		4.4226	2.6415	4.3478	1.0840	3.4051	2.2917	2.1810	3.3521
H4	2.6947	2.6947	4.4226		4.3478	2.6415	3.4051	1.0840	2.2917	3.3521	2.1810
H5	4.0915	4.0915	2.6415	4.3478		2.6966	2.1756	3.3296	3.3790	1.0850	2.2645
H6	4.0915	4.0915	4.3478	2.6415	2.6966		3.3296	2.1756	3.3790	2.2645	1.0850
C7	2.1670	2.1670	1.0840	3.4051	2.1756	3.3296		2.3560	1.5005	1.3511	2.2972
C8	2.1670	2.1670	3.4051	1.0840	3.3296	2.1756	2.3560		1.5005	2.2972	1.3511
C9	1.1003	1.1003	2.2917	2.2917	3.3790	3.3790	1.5005	1.5005		2.3235	2.3235
C10	3.0880	3.0880	2.1810	3.3521	1.0850	2.2645	1.3511	2.2972	2.3235		1.4651
C11	3.0880	3.0880	3.3521	2.1810	2.2645	1.0850	2.2972	1.3511	2.3235	1.4651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	105.818	H1	C9	C7	111.935
H1	C9	C8	111.935	H2	C9	C7	111.935
H2	C9	C8	111.935	H3	C7	C9	124.136
H3	C7	C10	126.842	H4	C8	C9	124.136
H4	C8	C11	126.842	H5	C10	C7	126.172
H5	C10	C11	124.577	H6	C11	C8	126.172
H6	C11	C10	124.577	C7	C9	C8	103.453
C7	C10	C11	109.251	C8	C11	C10	109.251
C9	C7	C10	109.023	C9	C8	C11	109.023

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

using model chemistry: B3PW91/6-31+G**

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	0.187
2	H	0.187
3	H	0.152
4	H	0.152
5	H	0.148
6	H	0.148
7	C	-0.087
8	C	-0.087
9	C	-0.518
10	C	-0.140
11	C	-0.140

<r²>	93.066
(<r²>)^1/2	9.647

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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