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	hartrees
Energy at 0K	-192.802416
Energy at 298.15K	-192.808940
HF Energy	-192.802416
Nuclear repulsion energy	157.407840

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3400	3068	5.03
2	A₁	3372	3044	14.80
3	A₁	3176	2866	23.71
4	A₁	1739	1570	1.94
5	A₁	1564	1412	2.36
6	A₁	1528	1379	11.78
7	A₁	1228	1108	0.13
8	A₁	1067	963	0.29
9	A₁	983	887	7.45
10	A₁	866	781	0.00
11	A₂	1245	1124	0.00
12	A₂	1074	969	0.00
13	A₂	811	732	0.00
14	A₂	560	505	0.00
15	B₁	3205	2893	23.67
16	B₁	1082	976	1.78
17	B₁	1029	928	31.33
18	B₁	750	677	70.19
19	B₁	379	342	5.75
20	B₂	3391	3061	35.97
21	B₂	3363	3035	2.20
22	B₂	1816	1639	0.42
23	B₂	1449	1308	1.14
24	B₂	1404	1267	1.33
25	B₂	1212	1094	1.05
26	B₂	1036	935	11.79
27	B₂	867	782	7.05

Atom	x (Å)	y (Å)	z (Å)
H1	0.874	0.000	1.866
H2	-0.874	0.000	1.866
H3	0.000	2.199	0.597
H4	0.000	-2.199	0.597
H5	0.000	1.346	-1.867
H6	0.000	-1.346	-1.867
C7	0.000	1.175	0.274
C8	0.000	-1.175	0.274
C9	0.000	0.000	1.216
C10	0.000	0.738	-0.981
C11	0.000	-0.738	-0.981

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7484	2.6850	2.6850	4.0637	4.0637	2.1633	2.1633	1.0894	3.0685	3.0685
H2	1.7484		2.6850	2.6850	4.0637	4.0637	2.1633	2.1633	1.0894	3.0685	3.0685
H3	2.6850	2.6850		4.3973	2.6077	4.3168	1.0738	3.3887	2.2842	2.1501	3.3340
H4	2.6850	2.6850	4.3973		4.3168	2.6077	3.3887	1.0738	2.2842	3.3340	2.1501
H5	4.0637	4.0637	2.6077	4.3168		2.6913	2.1479	3.3070	3.3642	1.0744	2.2645
H6	4.0637	4.0637	4.3168	2.6077	2.6913		3.3070	2.1479	3.3642	2.2645	1.0744
C7	2.1633	2.1633	1.0738	3.3887	2.1479	3.3070		2.3492	1.5059	1.3286	2.2877
C8	2.1633	2.1633	3.3887	1.0738	3.3070	2.1479	2.3492		1.5059	2.2877	1.3286
C9	1.0894	1.0894	2.2842	2.2842	3.3642	3.3642	1.5059	1.5059		2.3178	2.3178
C10	3.0685	3.0685	2.1501	3.3340	1.0744	2.2645	1.3286	2.2877	2.3178		1.4764
C11	3.0685	3.0685	3.3340	2.1501	2.2645	1.0744	2.2877	1.3286	2.3178	1.4764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	106.726	H1	C9	C7	111.926
H1	C9	C8	111.926	H2	C9	C7	111.926
H2	C9	C8	111.926	H3	C7	C9	123.749
H3	C7	C10	126.690	H4	C8	C9	123.749
H4	C8	C11	126.690	H5	C10	C7	126.399
H5	C10	C11	124.426	H6	C11	C8	126.399
H6	C11	C10	124.426	C7	C9	C8	102.526
C7	C10	C11	109.176	C8	C11	C10	109.176
C9	C7	C10	109.561	C9	C8	C11	109.561

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

using model chemistry: HF/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	0.140
2	H	0.140
3	H	0.140
4	H	0.140
5	H	0.142
6	H	0.142
7	C	-0.155
8	C	-0.155
9	C	-0.262
10	C	-0.136
11	C	-0.136

<r²>	92.272
(<r²>)^1/2	9.606

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

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

States and conformations

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