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	hartrees
Energy at 0K	-194.028938
Energy at 298.15K	-194.035138
HF Energy	-194.028938
Nuclear repulsion energy	156.689271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3257	3116	2.87
2	A₁	3232	3092	14.92
3	A₁	3040	2909	9.40
4	A₁	1584	1515	2.03
5	A₁	1438	1376	6.06
6	A₁	1419	1358	15.08
7	A₁	1140	1091	0.18
8	A₁	1033	989	0.03
9	A₁	943	902	10.57
10	A₁	811	776	0.03
11	A₂	1131	1082	0.00
12	A₂	955	914	0.00
13	A₂	711	680	0.00
14	A₂	521	498	0.00
15	B₁	3071	2938	9.10
16	B₁	949	908	0.29
17	B₁	922	882	21.03
18	B₁	686	657	63.87
19	B₁	343	328	11.40
20	B₂	3251	3110	24.81
21	B₂	3221	3081	4.42
22	B₂	1668	1596	0.40
23	B₂	1333	1275	1.46
24	B₂	1281	1226	1.78
25	B₂	1122	1074	2.43
26	B₂	987	945	12.27
27	B₂	811	776	6.77

Atom	x (Å)	y (Å)	z (Å)
H1	0.878	0.000	1.878
H2	-0.878	0.000	1.878
H3	0.000	2.211	0.613
H4	0.000	-2.211	0.613
H5	0.000	1.347	-1.886
H6	0.000	-1.347	-1.886
C7	0.000	1.178	0.283
C8	0.000	-1.178	0.283
C9	0.000	0.000	1.213
C10	0.000	0.733	-0.990
C11	0.000	-0.733	-0.990

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7553	2.6945	2.6945	4.0924	4.0924	2.1686	2.1686	1.1011	3.0875	3.0875
H2	1.7553		2.6945	2.6945	4.0924	4.0924	2.1686	2.1686	1.1011	3.0875	3.0875
H3	2.6945	2.6945		4.4222	2.6435	4.3472	1.0844	3.4051	2.2912	2.1803	3.3519
H4	2.6945	2.6945	4.4222		4.3472	2.6435	3.4051	1.0844	2.2912	3.3519	2.1803
H5	4.0924	4.0924	2.6435	4.3472		2.6932	2.1748	3.3280	3.3786	1.0857	2.2641
H6	4.0924	4.0924	4.3472	2.6435	2.6932		3.3280	2.1748	3.3786	2.2641	1.0857
C7	2.1686	2.1686	1.0844	3.4051	2.1748	3.3280		2.3560	1.5011	1.3484	2.2960
C8	2.1686	2.1686	3.4051	1.0844	3.3280	2.1748	2.3560		1.5011	2.2960	1.3484
C9	1.1011	1.1011	2.2912	2.2912	3.3786	3.3786	1.5011	1.5011		2.3218	2.3218
C10	3.0875	3.0875	2.1803	3.3519	1.0857	2.2641	1.3484	2.2960	2.3218		1.4657
C11	3.0875	3.0875	3.3519	2.1803	2.2641	1.0857	2.2960	1.3484	2.3218	1.4657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	105.703	H1	C9	C7	111.979
H1	C9	C8	111.979	H2	C9	C7	111.979
H2	C9	C8	111.979	H3	C7	C9	123.994
H3	C7	C10	126.986	H4	C8	C9	123.994
H4	C8	C11	126.986	H5	C10	C7	126.296
H5	C10	C11	124.426	H6	C11	C8	126.296
H6	C11	C10	124.426	C7	C9	C8	103.403
C7	C10	C11	109.278	C8	C11	C10	109.278
C9	C7	C10	109.020	C9	C8	C11	109.020

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

using model chemistry: B3PW91/6-31G*

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	0.196
2	H	0.196
3	H	0.160
4	H	0.160
5	H	0.157
6	H	0.157
7	C	-0.165
8	C	-0.165
9	C	-0.403
10	C	-0.147
11	C	-0.147

<r²>	92.516
(<r²>)^1/2	9.619

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

using model chemistry: B3PW91/6-31G*

States and conformations

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