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	hartrees
Energy at 0K	-233.137952
Energy at 298.15K
HF Energy	-232.875558
Nuclear repulsion energy	216.530811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3270	3102	14.69
2	A	3250	3083	19.57
3	A	3227	3062	3.46
4	A	3189	3025	6.85
5	A	3138	2977	25.12
6	A	3098	2939	22.76
7	A	3096	2937	15.19
8	A	3069	2911	39.72
9	A	1727	1639	17.59
10	A	1665	1579	0.33
11	A	1547	1468	2.08
12	A	1522	1444	0.78
13	A	1490	1414	0.61
14	A	1399	1327	0.74
15	A	1362	1292	2.07
16	A	1308	1241	0.46
17	A	1292	1226	1.62
18	A	1271	1206	0.16
19	A	1193	1132	0.66
20	A	1143	1085	1.44
21	A	1053	999	3.06
22	A	1032	979	2.69
23	A	977	926	1.60
24	A	969	919	1.52
25	A	932	884	5.90
26	A	879	834	32.42
27	A	864	820	1.06
28	A	861	817	16.58
29	A	799	758	11.18
30	A	783	743	0.81
31	A	683	648	10.17
32	A	633	600	0.29
33	A	513	487	11.17
34	A	357	338	0.70
35	A	288	273	0.53
36	A	11	11	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.099	-1.196	0.015
H2	-0.086	-1.832	-0.861
H3	-0.070	-1.810	0.899
C4	1.540	-0.603	-0.011
H5	2.107	-0.919	-0.890
H6	2.126	-0.914	0.867
C7	-2.175	-0.019	-0.006
H8	-2.760	0.895	-0.002
H9	-2.727	-0.952	-0.020
C10	-0.835	0.010	-0.004
C11	1.311	0.888	-0.003
H12	2.126	1.605	-0.007
C13	0.006	1.206	0.008
H14	-0.398	2.212	0.020

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.0980	1.0899	1.5580	2.2197	2.2161	2.5616	3.5429	2.8376	1.5258	2.4112	3.4573	2.4037	3.4444
H2	1.0980		1.7605	2.2080	2.3757	2.9528	2.8957	3.9150	2.9083	2.1649	3.1759	4.1750	3.1604	4.1505
H3	1.0899	1.7605		2.2085	2.9557	2.3716	2.9086	3.9202	2.9398	2.1713	3.1630	4.1600	3.1458	4.1303
C4	1.5580	2.2080	2.2085		1.0927	1.1004	3.7611	4.5539	4.2818	2.4525	1.5089	2.2843	2.3718	3.4181
H5	2.2197	2.3757	2.9557	1.0927		1.7572	4.4648	5.2701	4.9126	3.2097	2.1646	2.6735	3.1200	4.1120
H6	2.2161	2.9528	2.3716	1.1004	1.7572		4.4791	5.2822	4.9337	3.2213	2.1610	2.6663	3.1187	4.1062
C7	2.5616	2.8957	2.9086	3.7611	4.4648	4.4791		1.0850	1.0849	1.3411	3.6028	4.5978	2.5016	2.8524
H8	3.5429	3.9150	3.9202	4.5539	5.2701	5.2822	1.0850		1.8481	2.1194	4.0717	4.9379	2.7837	2.7047
H9	2.8376	2.9083	2.9398	4.2818	4.9126	4.9337	1.0849	1.8481		2.1237	4.4386	5.4862	3.4829	3.9298
C10	1.5258	2.1649	2.1713	2.4525	3.2097	3.2213	1.3411	2.1194	2.1237		2.3187	3.3629	1.4615	2.2450
C11	2.4112	3.1759	3.1630	1.5089	2.1646	2.1610	3.6028	4.0717	4.4386	2.3187		1.0850	1.3434	2.1622
H12	3.4573	4.1750	4.1600	2.2843	2.6735	2.6663	4.5978	4.9379	5.4862	3.3629	1.0850		2.1576	2.5966
C13	2.4037	3.1604	3.1458	2.3718	3.1200	3.1187	2.5016	2.7837	3.4829	1.4615	1.3434	2.1576		1.0846
H14	3.4444	4.1505	4.1303	3.4181	4.1120	4.1062	2.8524	2.7047	3.9298	2.2450	2.1622	2.5966	1.0846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.544	C1	C4	H6	111.792
C1	C4	C11	103.650	C1	C10	C7	126.516
C1	C10	C13	107.130	H2	C1	H3	107.162
H2	C1	C4	111.291	H2	C1	C10	110.133
H3	C1	C4	111.819	H3	C1	C10	111.126
C4	C1	C10	105.362	C4	C11	H12	122.596
C4	C11	C13	112.382	H5	C4	H6	106.495
H5	C4	C11	111.613	H6	C4	C11	110.856
C7	C10	C13	126.343	H8	C7	H9	116.789
H8	C7	C10	121.389	H9	C7	C10	121.820
C10	C13	C11	111.441	C10	C13	H14	123.019
C11	C13	H14	125.539	H12	C11	C13	125.022

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

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for C6H8 (3-Methylenecyclopentene)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

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