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	hartrees
Energy at 0K	-193.967666
Energy at 298.15K	-193.973754
HF Energy	-193.967666
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3189	3127	3.09
2	A₁	3163	3101	25.03
3	A₁	2970	2912	15.22
4	A₁	1529	1499	1.56
5	A₁	1412	1384	7.86
6	A₁	1387	1360	9.21
7	A₁	1116	1094	0.14
8	A₁	1010	991	0.00
9	A₁	915	898	9.22
10	A₁	801	785	0.06
11	A₂	1106	1084	0.00
12	A₂	915	897	0.00
13	A₂	675	662	0.00
14	A₂	505	495	0.00
15	B₁	2998	2939	14.09
16	B₁	912	894	6.26
17	B₁	895	878	10.87
18	B₁	666	653	57.70
19	B₁	335	329	11.01
20	B₂	3183	3121	37.24
21	B₂	3151	3089	6.54
22	B₂	1615	1583	0.19
23	B₂	1298	1273	0.82
24	B₂	1248	1223	1.72
25	B₂	1099	1078	2.12
26	B₂	962	943	11.19
27	B₂	803	787	5.97

Atom	x (Å)	y (Å)	z (Å)
H1	0.881	0.000	1.886
H2	-0.881	0.000	1.886
H3	0.000	2.221	0.617
H4	0.000	-2.221	0.617
H5	0.000	1.350	-1.895
H6	0.000	-1.350	-1.895
C7	0.000	1.185	0.285
C8	0.000	-1.185	0.285
C9	0.000	0.000	1.219
C10	0.000	0.735	-0.996
C11	0.000	-0.735	-0.996

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7623	2.7061	2.7061	4.1111	4.1111	2.1785	2.1785	1.1053	3.1022	3.1022
H2	1.7623		2.7061	2.7061	4.1111	4.1111	2.1785	2.1785	1.1053	3.1022	3.1022
H3	2.7061	2.7061		4.4426	2.6588	4.3664	1.0880	3.4226	2.3016	2.1927	3.3677
H4	2.7061	2.7061	4.4426		4.3664	2.6588	3.4226	1.0880	2.3016	3.3677	2.1927
H5	4.1111	4.1111	2.6588	4.3664		2.7001	2.1865	3.3438	3.3946	1.0896	2.2712
H6	4.1111	4.1111	4.3664	2.6588	2.7001		3.3438	2.1865	3.3946	2.2712	1.0896
C7	2.1785	2.1785	1.0880	3.4226	2.1865	3.3438		2.3703	1.5091	1.3573	2.3083
C8	2.1785	2.1785	3.4226	1.0880	3.3438	2.1865	2.3703		1.5091	2.3083	1.3573
C9	1.1053	1.1053	2.3016	2.3016	3.3946	3.3946	1.5091	1.5091		2.3338	2.3338
C10	3.1022	3.1022	2.1927	3.3677	1.0896	2.2712	1.3573	2.3083	2.3338		1.4707
C11	3.1022	3.1022	3.3677	2.1927	2.2712	1.0896	2.3083	1.3573	2.3338	1.4707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	105.812	H1	C9	C7	111.903
H1	C9	C8	111.903	H2	C9	C7	111.903
H2	C9	C8	111.903	H3	C7	C9	124.068
H3	C7	C10	127.081	H4	C8	C9	124.068
H4	C8	C11	127.081	H5	C10	C7	126.247
H5	C10	C11	124.397	H6	C11	C8	126.247
H6	C11	C10	124.397	C7	C9	C8	103.586
C7	C10	C11	109.356	C8	C11	C10	109.356
C9	C7	C10	108.851	C9	C8	C11	108.851

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

using model chemistry: B97D3/6-31G*

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	0.173
2	H	0.173
3	H	0.133
4	H	0.133
5	H	0.129
6	H	0.129
7	C	-0.139
8	C	-0.139
9	C	-0.354
10	C	-0.119
11	C	-0.119

<r²>	93.349
(<r²>)^1/2	9.662

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

using model chemistry: B97D3/6-31G*

States and conformations

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