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	hartrees
Energy at 0K	-233.383306
Energy at 298.15K	-233.391679
Nuclear repulsion energy	214.882622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3256	3130	21.35
2	A	3241	3116	24.05
3	A	3209	3085	2.29
4	A	3157	3035	7.11
5	A	3120	2999	41.33
6	A	3077	2958	17.98
7	A	3070	2951	34.85
8	A	3040	2922	47.41
9	A	1703	1637	40.26
10	A	1639	1575	0.73
11	A	1520	1461	11.22
12	A	1499	1441	3.98
13	A	1479	1422	2.09
14	A	1380	1326	1.94
15	A	1342	1290	4.42
16	A	1306	1256	0.66
17	A	1274	1224	6.31
18	A	1247	1198	0.24
19	A	1176	1130	0.26
20	A	1136	1092	3.17
21	A	1054	1013	13.93
22	A	1032	992	4.49
23	A	1002	963	14.13
24	A	971	934	2.41
25	A	956	919	76.84
26	A	921	885	11.52
27	A	857	824	12.77
28	A	856	823	1.05
29	A	808	777	19.25
30	A	783	752	1.19
31	A	683	657	15.49
32	A	630	605	0.77
33	A	522	502	24.14
34	A	362	348	0.42
35	A	301	290	1.36
36	A	71	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	-2.128	-0.926	-0.880
C7	2.196	-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		1.0968	1.0968	1.5651	2.2247	2.2248	2.5855	3.5684	2.8650	1.5369	2.4305	3.4774	2.4211	3.4626
H2	1.0968		1.7641	2.2150	2.3780	2.9598	2.9276	3.9455	2.9536	2.1815	3.1905	4.1892	3.1737	4.1620
H3	1.0968	1.7641		2.2149	2.9604	2.3781	2.9281	3.9457	2.9547	2.1814	3.1896	4.1881	3.1729	4.1611
C4	1.5651	2.2150	2.2149		1.0995	1.0995	3.7918	4.5860	4.3154	2.4699	1.5220	2.2976	2.3898	3.4388
H5	2.2247	2.3780	2.9604	1.0995		1.7613	4.5027	5.3090	4.9565	3.2336	2.1773	2.6857	3.1396	4.1331
H6	2.2248	2.9598	2.3781	1.0995	1.7613		4.5040	5.3104	4.9578	3.2346	2.1774	2.6853	3.1404	4.1338
C7	2.5855	2.9276	2.9281	3.7918	4.5027	4.5040		1.0880	1.0877	1.3546	3.6383	4.6366	2.5242	2.8697
H8	3.5684	3.9455	3.9457	4.5860	5.3090	5.3104	1.0880		1.8518	2.1340	4.1071	4.9780	2.8057	2.7223
H9	2.8650	2.9536	2.9547	4.3154	4.9565	4.9578	1.0877	1.8518		2.1394	4.4774	5.5276	3.5087	3.9498
C10	1.5369	2.1815	2.1814	2.4699	3.2336	3.2346	1.3546	2.1340	2.1394		2.3415	3.3886	1.4741	2.2555
C11	2.4305	3.1905	3.1896	1.5220	2.1773	2.1774	3.6383	4.1071	4.4774	2.3415		1.0869	1.3574	2.1780
H12	3.4774	4.1892	4.1881	2.2976	2.6857	2.6853	4.6366	4.9780	5.5276	3.3886	1.0869		2.1752	2.6204
C13	2.4211	3.1737	3.1729	2.3898	3.1396	3.1404	2.5242	2.8057	3.5087	1.4741	1.3574	2.1752		1.0863
H14	3.4626	4.1620	4.1611	3.4388	4.1331	4.1338	2.8697	2.7223	3.9498	2.2555	2.1780	2.6204	1.0863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.026	C1	C4	H6	112.038
C1	C4	C11	103.864	C1	C10	C7	126.687
C1	C10	C13	107.025	H2	C1	H3	107.063
H2	C1	C4	111.420	H2	C1	C10	110.738
H3	C1	C4	111.413	H3	C1	C10	110.731
C4	C1	C10	105.538	C4	C11	H12	122.572
C4	C11	C13	112.065	H5	C4	H6	106.441
H5	C4	C11	111.290	H6	C4	C11	111.300
C7	C10	C13	126.288	H8	C7	H9	116.675
H8	C7	C10	121.384	H9	C7	C10	121.940
C10	C13	C11	111.507	C10	C13	H14	122.788
C11	C13	H14	125.705	H12	C11	C13	125.363

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

using model chemistry: B3LYP/SDD

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	-0.515
2	H	0.213
3	H	0.213
4	C	-0.418
5	H	0.204
6	H	0.204
7	C	-0.735
8	H	0.215
9	H	0.211
10	C	0.512
11	C	-0.216
12	H	0.224
13	C	-0.355
14	H	0.243

	x	y	z	Total
	-0.891	-0.319	0.000	0.946
CHELPG
AIM
ESP

	x	y	z
x	14.167	-0.092	0.010
y	-0.092	8.416	0.004
z	0.010	0.004	5.105

<r²>	155.244
(<r²>)^1/2	12.460

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

using model chemistry: B3LYP/SDD

States and conformations

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