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	hartrees
Energy at 0K	-233.504546
Energy at 298.15K	-233.512896
Nuclear repulsion energy	217.101230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3214	3107	13.50
2	A	3201	3095	16.28
3	A	3179	3072	3.41
4	A	3136	3031	6.43
5	A	3082	2979	19.72
6	A	3052	2950	23.65
7	A	3033	2931	14.83
8	A	3017	2917	41.99
9	A	1697	1641	34.47
10	A	1644	1589	0.62
11	A	1498	1448	5.26
12	A	1475	1426	2.06
13	A	1459	1411	0.73
14	A	1375	1329	0.66
15	A	1330	1286	1.98
16	A	1284	1241	0.36
17	A	1261	1219	2.52
18	A	1247	1206	0.06
19	A	1170	1131	1.47
20	A	1125	1088	1.86
21	A	1034	1000	3.34
22	A	1009	975	3.21
23	A	984	951	2.68
24	A	960	928	2.94
25	A	913	882	8.70
26	A	892	862	38.97
27	A	852	823	0.27
28	A	846	818	14.17
29	A	793	767	6.51
30	A	782	756	1.03
31	A	677	654	11.39
32	A	631	610	0.68
33	A	520	502	14.60
34	A	364	352	0.79
35	A	297	287	1.24
36	A	58	56	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.101	-1.193	0.000
H2	-0.074	-1.819	-0.875
H3	-0.074	-1.818	0.876
C4	1.535	-0.600	-0.000
H5	2.112	-0.915	-0.874
H6	2.113	-0.915	0.873
C7	-2.169	-0.018	-0.000
H8	-2.750	0.895	-0.000
H9	-2.721	-0.949	-0.000
C10	-0.835	0.009	0.000
C11	1.307	0.888	0.000
H12	2.118	1.602	0.000
C13	0.007	1.201	0.000
H14	-0.395	2.205	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.0902	1.0902	1.5512	2.2104	2.2104	2.5563	3.5336	2.8323	1.5241	2.4047	3.4472	2.3960	3.4339
H2	1.0902		1.7510	2.1998	2.3661	2.9420	2.8978	3.9101	2.9198	2.1653	3.1622	4.1569	3.1456	4.1305
H3	1.0902	1.7510		2.1997	2.9424	2.3660	2.8981	3.9101	2.9205	2.1652	3.1615	4.1562	3.1449	4.1298
C4	1.5512	2.1998	2.1997		1.0935	1.0935	3.7492	4.5375	4.2695	2.4469	1.5053	2.2787	2.3615	3.4045
H5	2.2104	2.3661	2.9424	1.0935		1.7466	4.4606	5.2605	4.9112	3.2100	2.1590	2.6646	3.1096	4.0963
H6	2.2104	2.9420	2.3660	1.0935	1.7466		4.4613	5.2613	4.9120	3.2106	2.1591	2.6644	3.1100	4.0967
C7	2.5563	2.8978	2.8981	3.7492	4.4606	4.4613		1.0820	1.0820	1.3343	3.5919	4.5834	2.4949	2.8442
H8	3.5336	3.9101	3.9101	4.5375	5.2605	5.2613	1.0820		1.8443	2.1092	4.0560	4.9187	2.7739	2.6944
H9	2.8323	2.9198	2.9205	4.2695	4.9112	4.9120	1.0820	1.8443		2.1152	4.4263	5.4703	3.4737	3.9187
C10	1.5241	2.1653	2.1652	2.4469	3.2100	3.2106	1.3343	2.1092	2.1152		2.3147	3.3555	1.4594	2.2389
C11	2.4047	3.1622	3.1615	1.5053	2.1590	2.1591	3.5919	4.0560	4.4263	2.3147		1.0815	1.3363	2.1516
H12	3.4472	4.1569	4.1562	2.2787	2.6646	2.6644	4.5834	4.9187	5.4703	3.3555	1.0815		2.1484	2.5842
C13	2.3960	3.1456	3.1449	2.3615	3.1096	3.1100	2.4949	2.7739	3.4737	1.4594	1.3363	2.1484		1.0813
H14	3.4339	4.1305	4.1298	3.4045	4.0963	4.0967	2.8442	2.6944	3.9187	2.2389	2.1516	2.5842	1.0813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.235	C1	C4	H6	112.237
C1	C4	C11	103.758	C1	C10	C7	126.711
C1	C10	C13	106.831	H2	C1	H3	106.843
H2	C1	C4	111.586	H2	C1	C10	110.742
H3	C1	C4	111.578	H3	C1	C10	110.732
C4	C1	C10	105.430	C4	C11	H12	122.659
C4	C11	C13	112.277	H5	C4	H6	106.005
H5	C4	C11	111.373	H6	C4	C11	111.379
C7	C10	C13	126.458	H8	C7	H9	116.923
H8	C7	C10	121.243	H9	C7	C10	121.834
C10	C13	C11	111.704	C10	C13	H14	122.885
C11	C13	H14	125.412	H12	C11	C13	125.064

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

using model chemistry: B3LYP/cc-pVTZ

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	ESP
1	C	-0.164	-0.082
2	H	0.097	0.042
3	H	0.097	0.042
4	C	-0.148	-0.030
5	H	0.091	0.036
6	H	0.091	0.036
7	C	-0.333	-0.695
8	H	0.102	0.222
9	H	0.101	0.207
10	C	0.116	0.378
11	C	-0.133	-0.045
12	H	0.116	0.090
13	C	-0.143	-0.371
14	H	0.108	0.172

	x	y	z	Total
	0.819	-0.221	0.000	0.848
CHELPG
AIM
ESP	0.817	-0.216	0.000	0.845

	x	y	z
x	15.003	0.069	0.004
y	0.069	9.720	-0.001
z	0.004	-0.001	6.440

<r²>	152.944
(<r²>)^1/2	12.367

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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