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	hartrees
Energy at 0K	-194.062476
Energy at 298.15K	-194.068710
HF Energy	-194.062476
Nuclear repulsion energy	156.984900

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3275	3116	2.53
2	A₁	3250	3092	11.14
3	A₁	3058	2910	8.07
4	A₁	1596	1519	2.33
5	A₁	1432	1363	0.01
6	A₁	1415	1346	22.06
7	A₁	1143	1087	0.17
8	A₁	1038	988	0.04
9	A₁	949	903	10.92
10	A₁	815	775	0.03
11	A₂	1129	1074	0.00
12	A₂	966	919	0.00
13	A₂	720	685	0.00
14	A₂	525	500	0.00
15	B₁	3093	2943	7.45
16	B₁	961	914	0.07
17	B₁	921	876	23.54
18	B₁	689	656	60.85
19	B₁	342	325	11.31
20	B₂	3269	3110	19.74
21	B₂	3239	3082	4.21
22	B₂	1679	1598	0.39
23	B₂	1338	1273	1.49
24	B₂	1281	1219	1.58
25	B₂	1124	1070	2.44
26	B₂	989	941	12.54
27	B₂	815	776	7.11

Atom	x (Å)	y (Å)	z (Å)
H1	0.876	0.000	1.873
H2	-0.876	0.000	1.873
H3	0.000	2.207	0.611
H4	0.000	-2.207	0.611
H5	0.000	1.346	-1.881
H6	0.000	-1.346	-1.881
C7	0.000	1.176	0.282
C8	0.000	-1.176	0.282
C9	0.000	0.000	1.210
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		1.7518	2.6890	2.6890	4.0833	4.0833	2.1636	2.1636	1.0985	3.0810	3.0810
H2	1.7518		2.6890	2.6890	4.0833	4.0833	2.1636	2.1636	1.0985	3.0810	3.0810
H3	2.6890	2.6890		4.4136	2.6367	4.3393	1.0821	3.3985	2.2867	2.1756	3.3457
H4	2.6890	2.6890	4.4136		4.3393	2.6367	3.3985	1.0821	2.2867	3.3457	2.1756
H5	4.0833	4.0833	2.6367	4.3393		2.6910	2.1701	3.3222	3.3716	1.0832	2.2611
H6	4.0833	4.0833	4.3393	2.6367	2.6910		3.3222	2.1701	3.3716	2.2611	1.0832
C7	2.1636	2.1636	1.0821	3.3985	2.1701	3.3222		2.3516	1.4979	1.3460	2.2922
C8	2.1636	2.1636	3.3985	1.0821	3.3222	2.1701	2.3516		1.4979	2.2922	1.3460
C9	1.0985	1.0985	2.2867	2.2867	3.3716	3.3716	1.4979	1.4979		2.3174	2.3174
C10	3.0810	3.0810	2.1756	3.3457	1.0832	2.2611	1.3460	2.2922	2.3174		1.4638
C11	3.0810	3.0810	3.3457	2.1756	2.2611	1.0832	2.2922	1.3460	2.3174	1.4638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	105.756	H1	C9	C7	111.957
H1	C9	C8	111.957	H2	C9	C7	111.957
H2	C9	C8	111.957	H3	C7	C9	124.036
H3	C7	C10	126.934	H4	C8	C9	124.036
H4	C8	C11	126.934	H5	C10	C7	126.243
H5	C10	C11	124.502	H6	C11	C8	126.243
H6	C11	C10	124.502	C7	C9	C8	103.432
C7	C10	C11	109.255	C8	C11	C10	109.255
C9	C7	C10	109.029	C9	C8	C11	109.029

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

using model chemistry: mPW1PW91/6-31G**

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	0.161
2	H	0.161
3	H	0.123
4	H	0.123
5	H	0.120
6	H	0.120
7	C	-0.136
8	C	-0.136
9	C	-0.316
10	C	-0.110
11	C	-0.110

<r²>	92.228
(<r²>)^1/2	9.604

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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