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	hartrees
Energy at 0K	-192.936180
Energy at 298.15K	-192.942461
HF Energy	-192.936180
Nuclear repulsion energy	156.353595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3283	3141	2.58
2	A₁	3253	3112	5.51
3	A₁	3065	2932	2.54
4	A₁	1567	1499	0.67
5	A₁	1456	1393	17.86
6	A₁	1405	1344	11.23
7	A₁	1158	1108	0.38
8	A₁	1008	965	0.06
9	A₁	919	880	11.13
10	A₁	840	804	0.00
11	A₂	1172	1121	0.00
12	A₂	980	937	0.00
13	A₂	739	707	0.00
14	A₂	533	510	0.00
15	B₁	3101	2967	4.04
16	B₁	979	936	0.01
17	B₁	924	884	25.80
18	B₁	691	661	95.02
19	B₁	345	330	15.26
20	B₂	3272	3130	14.34
21	B₂	3243	3102	3.12
22	B₂	1649	1578	1.67
23	B₂	1340	1282	0.41
24	B₂	1267	1212	8.96
25	B₂	1142	1092	1.98
26	B₂	984	941	14.89
27	B₂	839	802	4.45

Atom	x (Å)	y (Å)	z (Å)
H1	0.887	0.000	1.870
H2	-0.887	0.000	1.870
H3	0.000	2.210	0.612
H4	0.000	-2.210	0.612
H5	0.000	1.344	-1.884
H6	0.000	-1.344	-1.884
C7	0.000	1.183	0.280
C8	0.000	-1.183	0.280
C9	0.000	0.000	1.223
C10	0.000	0.737	-0.991
C11	0.000	-0.737	-0.991

	H1	H2	H3	H4	H5	H6	C7	C8	C9	C10	C11
H1		1.7738	2.6935	2.6935	4.0850	4.0850	2.1710	2.1710	1.0979	3.0846	3.0846
H2	1.7738		2.6935	2.6935	4.0850	4.0850	2.1710	2.1710	1.0979	3.0846	3.0846
H3	2.6935	2.6935		4.4203	2.6418	4.3430	1.0793	3.4093	2.2931	2.1767	3.3548
H4	2.6935	2.6935	4.4203		4.3430	2.6418	3.4093	1.0793	2.2931	3.3548	2.1767
H5	4.0850	4.0850	2.6418	4.3430		2.6881	2.1704	3.3273	3.3853	1.0799	2.2648
H6	4.0850	4.0850	4.3430	2.6418	2.6881		3.3273	2.1704	3.3853	2.2648	1.0799
C7	2.1710	2.1710	1.0793	3.4093	2.1704	3.3273		2.3660	1.5126	1.3471	2.3028
C8	2.1710	2.1710	3.4093	1.0793	3.3273	2.1704	2.3660		1.5126	2.3028	1.3471
C9	1.0979	1.0979	2.2931	2.2931	3.3853	3.3853	1.5126	1.5126		2.3333	2.3333
C10	3.0846	3.0846	2.1767	3.3548	1.0799	2.2648	1.3471	2.3028	2.3333		1.4743
C11	3.0846	3.0846	3.3548	2.1767	2.2648	1.0799	2.3028	1.3471	2.3333	1.4743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H2	107.771	H1	C9	C7	111.550
H1	C9	C8	111.550	H2	C9	C7	111.550
H2	C9	C8	111.550	H3	C7	C9	123.568
H3	C7	C10	127.209	H4	C8	C9	123.568
H4	C8	C11	127.209	H5	C10	C7	126.481
H5	C10	C11	124.192	H6	C11	C8	126.481
H6	C11	C10	124.192	C7	C9	C8	102.902
C7	C10	C11	109.327	C8	C11	C10	109.327
C9	C7	C10	109.222	C9	C8	C11	109.222

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

using model chemistry: B1B95/3-21G

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	0.248
2	H	0.248
3	H	0.204
4	H	0.204
5	H	0.203
6	H	0.203
7	C	-0.194
8	C	-0.194
9	C	-0.505
10	C	-0.207
11	C	-0.207

<r²>	92.982
(<r²>)^1/2	9.643

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

using model chemistry: B1B95/3-21G

States and conformations

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