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	hartrees
Energy at 0K	-194.050652
Energy at 298.15K	-194.056875
HF Energy	-194.050652
Nuclear repulsion energy	157.375190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3243	3114	2.66
2	A₁	3217	3089	12.50
3	A₁	3036	2915	7.95
4	A₁	1577	1514	1.95
5	A₁	1412	1356	0.04
6	A₁	1394	1338	27.27
7	A₁	1130	1085	0.21
8	A₁	1031	989	0.07
9	A₁	944	906	12.51
10	A₁	811	778	0.01
11	A₂	1119	1075	0.00
12	A₂	957	919	0.00
13	A₂	716	688	0.00
14	A₂	521	500	0.00
15	B₁	3065	2943	7.76
16	B₁	957	919	0.04
17	B₁	907	871	32.02
18	B₁	680	653	71.73
19	B₁	336	323	10.23
20	B₂	3236	3107	21.21
21	B₂	3207	3079	3.67
22	B₂	1659	1592	0.19
23	B₂	1320	1268	1.64
24	B₂	1264	1213	1.69
25	B₂	1108	1064	2.62
26	B₂	982	943	14.35
27	B₂	811	779	6.89

Atom	x (Å)	y (Å)	z (Å)
H1	0.875	0.000	1.869
H2	-0.875	0.000	1.869
H3	0.000	2.202	0.609
H4	0.000	-2.202	0.609
H5	0.000	1.344	-1.876
H6	0.000	-1.344	-1.876
C7	0.000	1.173	0.282
C8	0.000	-1.173	0.282
C9	0.000	0.000	1.207
C10	0.000	0.730	-0.986
C11	0.000	-0.730	-0.986

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7500	2.6840	2.6840	4.0736	4.0736	2.1585	2.1585	1.0968	3.0733	3.0733
H2	1.7500		2.6840	2.6840	4.0736	4.0736	2.1585	2.1585	1.0968	3.0733	3.0733
H3	2.6840	2.6840		4.4047	2.6286	4.3302	1.0804	3.3907	2.2823	2.1700	3.3377
H4	2.6840	2.6840	4.4047		4.3302	2.6286	3.3907	1.0804	2.2823	3.3377	2.1700
H5	4.0736	4.0736	2.6286	4.3302		2.6882	2.1644	3.3150	3.3635	1.0816	2.2572
H6	4.0736	4.0736	4.3302	2.6286	2.6882		3.3150	2.1644	3.3635	2.2572	1.0816
C7	2.1585	2.1585	1.0804	3.3907	2.1644	3.3150		2.3451	1.4939	1.3423	2.2860
C8	2.1585	2.1585	3.3907	1.0804	3.3150	2.1644	2.3451		1.4939	2.2860	1.3423
C9	1.0968	1.0968	2.2823	2.2823	3.3635	3.3635	1.4939	1.4939		2.3112	2.3112
C10	3.0733	3.0733	2.1700	3.3377	1.0816	2.2572	1.3423	2.2860	2.3112		1.4601
C11	3.0733	3.0733	3.3377	2.1700	2.2572	1.0816	2.2860	1.3423	2.3112	1.4601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	105.836	H1	C9	C7	111.938
H1	C9	C8	111.938	H2	C9	C7	111.938
H2	C9	C8	111.938	H3	C7	C9	124.100
H3	C7	C10	126.860	H4	C8	C9	124.100
H4	C8	C11	126.860	H5	C10	C7	126.159
H5	C10	C11	124.593	H6	C11	C8	126.159
H6	C11	C10	124.593	C7	C9	C8	103.424
C7	C10	C11	109.248	C8	C11	C10	109.248
C9	C7	C10	109.040	C9	C8	C11	109.040

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

using model chemistry: B1B95/6-311G**

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	0.156
2	H	0.156
3	H	0.108
4	H	0.108
5	H	0.102
6	H	0.102
7	C	-0.154
8	C	-0.154
9	C	-0.226
10	C	-0.100
11	C	-0.100

<r²>	92.176
(<r²>)^1/2	9.601

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

using model chemistry: B1B95/6-311G**

States and conformations

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