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	hartrees
Energy at 0K	-231.070722
Energy at 298.15K	-231.079009
HF Energy	-230.537785
Nuclear repulsion energy	214.425467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3247	3089	13.36
2	A	3240	3082	12.95
3	A	3210	3054	2.19
4	A	3165	3010	5.84
5	A	3164	3010	20.13
6	A	3131	2978	7.69
7	A	3114	2963	15.33
8	A	3093	2943	22.28
9	A	1692	1610	5.93
10	A	1619	1540	0.06
11	A	1586	1509	2.55
12	A	1569	1493	1.08
13	A	1523	1449	0.34
14	A	1401	1333	0.80
15	A	1360	1293	3.23
16	A	1326	1262	0.96
17	A	1306	1242	0.20
18	A	1261	1200	2.49
19	A	1235	1175	0.39
20	A	1172	1115	1.25
21	A	1070	1017	2.70
22	A	1003	954	1.15
23	A	950	904	1.34
24	A	945	899	0.86
25	A	899	855	43.49
26	A	891	848	3.93
27	A	873	831	9.90
28	A	835	794	0.37
29	A	794	755	18.15
30	A	793	755	0.66
31	A	678	645	21.05
32	A	633	602	0.23
33	A	508	483	14.11
34	A	368	350	0.20
35	A	279	265	1.23
36	A	47	44	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.094	-1.216	0.000
H2	-0.077	-1.831	-0.890
H3	-0.077	-1.831	0.890
C4	1.556	-0.615	-0.000
H5	2.117	-0.930	-0.888
H6	2.117	-0.930	0.887
C7	-2.192	-0.016	-0.000
H8	-2.783	0.898	-0.000
H9	-2.746	-0.951	-0.000
C10	-0.847	0.013	0.000
C11	1.325	0.901	-0.000
H12	2.147	1.609	-0.000
C13	0.012	1.222	0.000
H14	-0.390	2.231	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.0946	1.0946	1.5805	2.2275	2.2275	2.5826	3.5700	2.8527	1.5485	2.4494	3.4924	2.4401	3.4812
H2	1.0946		1.7793	2.2214	2.3716	2.9635	2.9260	3.9442	2.9479	2.1874	3.1970	4.1915	3.1813	4.1698
H3	1.0946	1.7793		2.2214	2.9635	2.3715	2.9261	3.9442	2.9481	2.1874	3.1969	4.1914	3.1812	4.1697
C4	1.5805	2.2214	2.2214		1.0961	1.0961	3.7959	4.5947	4.3151	2.4838	1.5339	2.3013	2.4000	3.4478
H5	2.2275	2.3716	2.9635	1.0961		1.7749	4.4938	5.3041	4.9435	3.2347	2.1835	2.6895	3.1386	4.1310
H6	2.2275	2.9635	2.3715	1.0961	1.7749		4.4938	5.3042	4.9436	3.2347	2.1835	2.6895	3.1386	4.1309
C7	2.5826	2.9260	2.9261	3.7959	4.4938	4.4938		1.0873	1.0870	1.3455	3.6349	4.6337	2.5282	2.8800
H8	3.5700	3.9442	3.9442	4.5947	5.3041	5.3042	1.0873		1.8488	2.1280	4.1078	4.9810	2.8135	2.7390
H9	2.8527	2.9479	2.9481	4.3151	4.9435	4.9436	1.0870	1.8488		2.1297	4.4727	5.5224	3.5115	3.9591
C10	1.5485	2.1874	2.1874	2.4838	3.2347	3.2347	1.3455	2.1280	2.1297		2.3468	3.3930	1.4833	2.2643
C11	2.4494	3.1970	3.1969	1.5339	2.1835	2.1835	3.6349	4.1078	4.4727	2.3468		1.0847	1.3518	2.1703
H12	3.4924	4.1915	4.1914	2.3013	2.6895	2.6895	4.6337	4.9810	5.5224	3.3930	1.0847		2.1699	2.6126
C13	2.4401	3.1813	3.1812	2.4000	3.1386	3.1386	2.5282	2.8135	3.5115	1.4833	1.3518	2.1699		1.0858
H14	3.4812	4.1698	4.1697	3.4478	4.1310	4.1309	2.8800	2.7390	3.9591	2.2643	2.1703	2.6126	1.0858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	111.364	C1	C4	H6	111.362
C1	C4	C11	103.703	C1	C10	C7	126.212
C1	C10	C13	107.169	H2	C1	H3	108.735
H2	C1	C4	110.973	H2	C1	C10	110.532
H3	C1	C4	110.972	H3	C1	C10	110.531
C4	C1	C10	105.080	C4	C11	H12	122.064
C4	C11	C13	112.395	H5	C4	H6	108.118
H5	C4	C11	111.152	H6	C4	C11	111.150
C7	C10	C13	126.619	H8	C7	H9	116.487
H8	C7	C10	121.659	H9	C7	C10	121.854
C10	C13	C11	111.652	C10	C13	H14	122.864
C11	C13	H14	125.484	H12	C11	C13	125.541

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

using model chemistry: MP2/3-21G*

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

using model chemistry: MP2/3-21G*

States and conformations

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