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	hartrees
Energy at 0K	-233.383138
Energy at 298.15K	-233.391509
Nuclear repulsion energy	214.898142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3255	3129	21.17
2	A	3241	3115	23.91
3	A	3209	3085	2.36
4	A	3157	3034	6.70
5	A	3120	2999	41.61
6	A	3077	2958	17.95
7	A	3070	2951	34.34
8	A	3040	2922	46.93
9	A	1704	1638	39.96
10	A	1639	1576	0.76
11	A	1520	1461	11.27
12	A	1500	1441	4.00
13	A	1480	1422	2.13
14	A	1380	1326	1.91
15	A	1342	1290	4.44
16	A	1307	1256	0.68
17	A	1274	1225	6.34
18	A	1247	1198	0.24
19	A	1176	1130	0.25
20	A	1136	1092	3.17
21	A	1054	1013	13.86
22	A	1032	992	4.50
23	A	1002	963	14.08
24	A	971	934	2.39
25	A	956	919	76.85
26	A	921	885	11.57
27	A	857	824	12.52
28	A	856	823	1.18
29	A	808	777	19.54
30	A	783	752	1.18
31	A	683	657	15.65
32	A	630	605	0.79
33	A	522	502	24.38
34	A	362	348	0.42
35	A	301	290	1.39
36	A	70	68	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.103	-1.204	-0.000
H2	0.072	-1.832	0.881
H3	0.072	-1.831	-0.883
C4	-1.550	-0.608	0.000
H5	-2.126	-0.926	0.882
H6	-2.127	-0.926	-0.880
C7	2.195	-0.019	0.000
H8	2.782	0.897	0.001
H9	2.751	-0.954	0.000
C10	0.841	0.009	-0.000
C11	-1.325	0.897	-0.000
H12	-2.145	1.611	-0.000
C13	-0.006	1.215	-0.000
H14	0.403	2.222	-0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.0969	1.0969	1.5650	2.2246	2.2248	2.5853	3.5683	2.8647	1.5368	2.4303	3.4772	2.4209	3.4624
H2	1.0969		1.7642	2.2150	2.3780	2.9598	2.9274	3.9453	2.9533	2.1814	3.1903	4.1890	3.1735	4.1619
H3	1.0969	1.7642		2.2149	2.9604	2.3780	2.9279	3.9456	2.9544	2.1813	3.1894	4.1879	3.1727	4.1609
C4	1.5650	2.2150	2.2149		1.0995	1.0995	3.7914	4.5858	4.3151	2.4696	1.5218	2.2974	2.3895	3.4386
H5	2.2246	2.3780	2.9604	1.0995		1.7613	4.5024	5.3087	4.9561	3.2334	2.1772	2.6855	3.1394	4.1328
H6	2.2248	2.9598	2.3780	1.0995	1.7613		4.5037	5.3102	4.9574	3.2344	2.1773	2.6851	3.1401	4.1336
C7	2.5853	2.9274	2.9279	3.7914	4.5024	4.5037		1.0880	1.0877	1.3545	3.6379	4.6362	2.5240	2.8695
H8	3.5683	3.9453	3.9456	4.5858	5.3087	5.3102	1.0880		1.8518	2.1340	4.1068	4.9778	2.8057	2.7222
H9	2.8647	2.9533	2.9544	4.3151	4.9561	4.9574	1.0877	1.8518		2.1393	4.4771	5.5272	3.5085	3.9496
C10	1.5368	2.1814	2.1813	2.4696	3.2334	3.2344	1.3545	2.1340	2.1393		2.3412	3.3884	1.4740	2.2554
C11	2.4303	3.1903	3.1894	1.5218	2.1772	2.1773	3.6379	4.1068	4.4771	2.3412		1.0869	1.3572	2.1778
H12	3.4772	4.1890	4.1879	2.2974	2.6855	2.6851	4.6362	4.9778	5.5272	3.3884	1.0869		2.1750	2.6202
C13	2.4209	3.1735	3.1727	2.3895	3.1394	3.1401	2.5240	2.8057	3.5085	1.4740	1.3572	2.1750		1.0863
H14	3.4624	4.1619	4.1609	3.4386	4.1328	4.1336	2.8695	2.7222	3.9496	2.2554	2.1778	2.6202	1.0863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.027	C1	C4	H6	112.039
C1	C4	C11	103.864	C1	C10	C7	126.685
C1	C10	C13	107.026	H2	C1	H3	107.064
H2	C1	C4	111.421	H2	C1	C10	110.739
H3	C1	C4	111.414	H3	C1	C10	110.732
C4	C1	C10	105.535	C4	C11	H12	122.570
C4	C11	C13	112.068	H5	C4	H6	106.441
H5	C4	C11	111.289	H6	C4	C11	111.299
C7	C10	C13	126.289	H8	C7	H9	116.672
H8	C7	C10	121.391	H9	C7	C10	121.937
C10	C13	C11	111.507	C10	C13	H14	122.786
C11	C13	H14	125.707	H12	C11	C13	125.362

All results from a given calculation for C₆H₈ (3-Methylenecyclopentene)

using model chemistry: B3LYP/LANL2DZ

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	C	-0.516
2	H	0.214
3	H	0.215
4	C	-0.422
5	H	0.206
6	H	0.206
7	C	-0.737
8	H	0.215
9	H	0.211
10	C	0.512
11	C	-0.218
12	H	0.225
13	C	-0.354
14	H	0.243

	x	y	z	Total
	-0.889	-0.320	-0.000	0.945
CHELPG
AIM
ESP

	x	y	z
x	14.158	-0.093	0.009
y	-0.093	8.410	0.005
z	0.009	0.005	5.077

<r²>	155.213
(<r²>)^1/2	12.458

All results from a given calculation for C6H8 (3-Methylenecyclopentene)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₆H₈ (3-Methylenecyclopentene)