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	hartrees
Energy at 0K	-194.044615
Energy at 298.15K	-194.050836
HF Energy	-194.044615
Nuclear repulsion energy	156.929417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3247	3121	2.33
2	A₁	3220	3095	11.61
3	A₁	3028	2911	8.45
4	A₁	1568	1508	1.99
5	A₁	1409	1354	0.01
6	A₁	1393	1339	22.37
7	A₁	1130	1087	0.11
8	A₁	1028	988	0.07
9	A₁	938	902	11.07
10	A₁	809	778	0.06
11	A₂	1114	1071	0.00
12	A₂	961	924	0.00
13	A₂	719	692	0.00
14	A₂	523	503	0.00
15	B₁	3060	2941	6.40
16	B₁	955	918	0.16
17	B₁	915	879	23.34
18	B₁	688	661	51.33
19	B₁	343	330	8.99
20	B₂	3240	3115	19.27
21	B₂	3209	3085	4.36
22	B₂	1651	1588	0.42
23	B₂	1316	1265	1.32
24	B₂	1261	1212	1.69
25	B₂	1113	1070	2.26
26	B₂	979	941	11.66
27	B₂	809	777	6.51

Atom	x (Å)	y (Å)	z (Å)
H1	0.876	0.000	1.877
H2	-0.876	0.000	1.877
H3	0.000	2.207	0.613
H4	0.000	-2.207	0.613
H5	0.000	1.344	-1.883
H6	0.000	-1.344	-1.883
C7	0.000	1.176	0.282
C8	0.000	-1.176	0.282
C9	0.000	0.000	1.211
C10	0.000	0.732	-0.988
C11	0.000	-0.732	-0.988

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7519	2.6895	2.6895	4.0876	4.0876	2.1667	2.1667	1.1001	3.0840	3.0840
H2	1.7519		2.6895	2.6895	4.0876	4.0876	2.1667	2.1667	1.1001	3.0840	3.0840
H3	2.6895	2.6895		4.4136	2.6413	4.3403	1.0825	3.3992	2.2864	2.1771	3.3469
H4	2.6895	2.6895	4.4136		4.3403	2.6413	3.3992	1.0825	2.2864	3.3469	2.1771
H5	4.0876	4.0876	2.6413	4.3403		2.6876	2.1714	3.3223	3.3735	1.0839	2.2606
H6	4.0876	4.0876	4.3403	2.6413	2.6876		3.3223	2.1714	3.3735	2.2606	1.0839
C7	2.1667	2.1667	1.0825	3.3992	2.1714	3.3223		2.3525	1.4991	1.3455	2.2924
C8	2.1667	2.1667	3.3992	1.0825	3.3223	2.1714	2.3525		1.4991	2.2924	1.3455
C9	1.1001	1.1001	2.2864	2.2864	3.3735	3.3735	1.4991	1.4991		2.3181	2.3181
C10	3.0840	3.0840	2.1771	3.3469	1.0839	2.2606	1.3455	2.2924	2.3181		1.4642
C11	3.0840	3.0840	3.3469	2.1771	2.2606	1.0839	2.2924	1.3455	2.3181	1.4642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	105.550	H1	C9	C7	112.027
H1	C9	C8	112.027	H2	C9	C7	112.027
H2	C9	C8	112.027	H3	C7	C9	123.856
H3	C7	C10	127.105	H4	C8	C9	123.856
H4	C8	C11	127.105	H5	C10	C7	126.367
H5	C10	C11	124.358	H6	C11	C8	126.367
H6	C11	C10	124.358	C7	C9	C8	103.373
C7	C10	C11	109.275	C8	C11	C10	109.275
C9	C7	C10	109.038	C9	C8	C11	109.038

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

using model chemistry: B3PW91/6-31G(2df,p)

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	0.155
2	H	0.155
3	H	0.124
4	H	0.124
5	H	0.120
6	H	0.120
7	C	-0.121
8	C	-0.121
9	C	-0.334
10	C	-0.111
11	C	-0.111

<r²>	92.267
(<r²>)^1/2	9.606

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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