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	hartrees
Energy at 0K	-233.458160
Energy at 298.15K	-233.466430
HF Energy	-233.458160
Nuclear repulsion energy	216.571725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3226	3113	15.04
2	A	3208	3095	22.96
3	A	3182	3071	4.76
4	A	3145	3035	8.71
5	A	3090	2982	25.04
6	A	3052	2945	26.78
7	A	3043	2937	15.88
8	A	3020	2914	45.51
9	A	1700	1640	22.13
10	A	1643	1586	0.90
11	A	1503	1450	1.86
12	A	1479	1427	0.51
13	A	1465	1414	0.60
14	A	1372	1324	0.62
15	A	1326	1280	1.59
16	A	1275	1231	0.48
17	A	1259	1215	1.64
18	A	1245	1201	0.12
19	A	1162	1122	1.12
20	A	1122	1083	1.53
21	A	1026	990	3.36
22	A	1013	978	2.87
23	A	981	947	1.88
24	A	960	926	2.11
25	A	918	885	6.96
26	A	883	852	32.53
27	A	851	821	0.51
28	A	848	818	13.15
29	A	793	765	4.94
30	A	771	744	0.71
31	A	680	656	8.19
32	A	622	601	0.35
33	A	512	494	10.86
34	A	349	337	0.82
35	A	290	279	0.55
36	A	51	49	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.103	-1.194	0.002
H2	-0.073	-1.827	-0.873
H3	-0.069	-1.819	0.884
C4	1.539	-0.601	-0.002
H5	2.115	-0.916	-0.882
H6	2.122	-0.919	0.872
C7	-2.175	-0.021	-0.002
H8	-2.761	0.894	-0.002
H9	-2.729	-0.954	-0.002
C10	-0.836	0.010	0.000
C11	1.310	0.890	0.000
H12	2.126	1.605	-0.000
C13	0.005	1.203	0.001
H14	-0.403	2.209	0.002

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.0944	1.0945	1.5535	2.2150	2.2152	2.5622	3.5433	2.8421	1.5264	2.4078	3.4532	2.3991	3.4396
H2	1.0944		1.7567	2.2044	2.3698	2.9470	2.9050	3.9215	2.9280	2.1719	3.1707	4.1680	3.1546	4.1421
H3	1.0945	1.7567		2.2035	2.9499	2.3688	2.9074	3.9226	2.9341	2.1711	3.1657	4.1623	3.1497	4.1365
C4	1.5535	2.2044	2.2035		1.0977	1.0976	3.7587	4.5513	4.2824	2.4518	1.5076	2.2822	2.3676	3.4146
H5	2.2150	2.3698	2.9499	1.0977		1.7531	4.4699	5.2742	4.9232	3.2161	2.1648	2.6707	3.1182	4.1090
H6	2.2152	2.9470	2.3688	1.0976	1.7531		4.4756	5.2806	4.9291	3.2201	2.1653	2.6699	3.1210	4.1120
C7	2.5622	2.9050	2.9074	3.7587	4.4699	4.4756		1.0855	1.0854	1.3394	3.6021	4.5980	2.5004	2.8478
H8	3.5433	3.9215	3.9226	4.5513	5.2742	5.2806	1.0855		1.8476	2.1177	4.0707	4.9382	2.7831	2.6998
H9	2.8421	2.9280	2.9341	4.2824	4.9232	4.9291	1.0854	1.8476		2.1243	4.4400	5.4882	3.4830	3.9260
C10	1.5264	2.1719	2.1711	2.4518	3.2161	3.2201	1.3394	2.1177	2.1243		2.3194	3.3642	1.4603	2.2409
C11	2.4078	3.1707	3.1657	1.5076	2.1648	2.1653	3.6021	4.0707	4.4400	2.3194		1.0850	1.3421	2.1618
H12	3.4532	4.1680	4.1623	2.2822	2.6707	2.6699	4.5980	4.9382	5.4882	3.3642	1.0850		2.1585	2.5999
C13	2.3991	3.1546	3.1497	2.3676	3.1182	3.1210	2.5004	2.7831	3.4830	1.4603	1.3421	2.1585		1.0847
H14	3.4396	4.1421	4.1365	3.4146	4.1090	4.1120	2.8478	2.6998	3.9260	2.2409	2.1618	2.5999	1.0847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.187	C1	C4	H6	112.203
C1	C4	C11	103.728	C1	C10	C7	126.652
C1	C10	C13	106.868	H2	C1	H3	106.755
H2	C1	C4	111.536	H2	C1	C10	110.861
H3	C1	C4	111.465	H3	C1	C10	110.791
C4	C1	C10	105.508	C4	C11	H12	122.513
C4	C11	C13	112.243	H5	C4	H6	105.988
H5	C4	C11	111.418	H6	C4	C11	111.466
C7	C10	C13	126.479	H8	C7	H9	116.662
H8	C7	C10	121.340	H9	C7	C10	121.998
C10	C13	C11	111.652	C10	C13	H14	122.729
C11	C13	H14	125.619	H12	C11	C13	125.244

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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