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	hartrees
Energy at 0K	-233.372072
Energy at 298.15K	-233.380390
Nuclear repulsion energy	217.089446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3273	3115	12.05
2	A	3254	3096	17.03
3	A	3229	3072	2.88
4	A	3186	3031	5.08
5	A	3140	2987	18.61
6	A	3096	2946	19.97
7	A	3093	2943	14.23
8	A	3062	2913	39.33
9	A	1743	1659	26.50
10	A	1684	1602	0.38
11	A	1510	1437	3.93
12	A	1482	1410	1.38
13	A	1469	1398	0.89
14	A	1388	1321	1.00
15	A	1348	1283	2.21
16	A	1288	1226	1.12
17	A	1285	1222	1.27
18	A	1253	1192	0.22
19	A	1178	1121	0.60
20	A	1132	1077	1.68
21	A	1033	983	3.76
22	A	1033	983	3.85
23	A	988	940	2.54
24	A	974	927	2.31
25	A	935	889	7.66
26	A	890	846	40.81
27	A	868	826	0.48
28	A	854	813	13.18
29	A	798	759	8.17
30	A	782	744	0.87
31	A	683	650	10.21
32	A	634	603	0.40
33	A	517	492	13.98
34	A	359	342	0.74
35	A	294	279	0.66
36	A	51	49	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.102	-1.190	0.001
H2	-0.076	-1.818	-0.876
H3	-0.075	-1.816	0.879
C4	1.531	-0.601	-0.001
H5	2.110	-0.917	-0.877
H6	2.112	-0.918	0.874
C7	-2.170	-0.019	-0.000
H8	-2.752	0.896	-0.001
H9	-2.722	-0.953	-0.001
C10	-0.833	0.010	0.000
C11	1.309	0.884	0.000
H12	2.125	1.598	0.000
C13	0.008	1.202	0.000
H14	-0.396	2.209	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.0932	1.0932	1.5462	2.2087	2.2087	2.5557	3.5347	2.8338	1.5204	2.3998	3.4448	2.3939	3.4343
H2	1.0932		1.7545	2.1983	2.3650	2.9430	2.8964	3.9109	2.9183	2.1636	3.1608	4.1577	3.1464	4.1335
H3	1.0932	1.7545		2.1981	2.9438	2.3647	2.8969	3.9110	2.9198	2.1634	3.1594	4.1562	3.1451	4.1320
C4	1.5462	2.1983	2.1981		1.0964	1.0964	3.7473	4.5377	4.2682	2.4423	1.5023	2.2783	2.3612	3.4072
H5	2.2087	2.3650	2.9438	1.0964		1.7505	4.4606	5.2628	4.9113	3.2079	2.1578	2.6639	3.1116	4.1010
H6	2.2087	2.9430	2.3647	1.0964	1.7505		4.4621	5.2644	4.9128	3.2090	2.1580	2.6636	3.1124	4.1019
C7	2.5557	2.8964	2.8969	3.7473	4.4606	4.4621		1.0845	1.0845	1.3374	3.5944	4.5896	2.4970	2.8479
H8	3.5347	3.9109	3.9110	4.5377	5.2628	5.2644	1.0845		1.8491	2.1138	4.0608	4.9272	2.7765	2.6970
H9	2.8338	2.9183	2.9198	4.2682	4.9113	4.9128	1.0845	1.8491		2.1199	4.4298	5.4774	3.4779	3.9249
C10	1.5204	2.1636	2.1634	2.4423	3.2079	3.2090	1.3374	2.1138	2.1199		2.3138	3.3578	1.4594	2.2421
C11	2.3998	3.1608	3.1594	1.5023	2.1578	2.1580	3.5944	4.0608	4.4298	2.3138		1.0844	1.3395	2.1584
H12	3.4448	4.1577	4.1562	2.2783	2.6639	2.6636	4.5896	4.9272	5.4774	3.3578	1.0844		2.1540	2.5935
C13	2.3939	3.1464	3.1451	2.3612	3.1116	3.1124	2.4970	2.7765	3.4779	1.4594	1.3395	2.1540		1.0840
H14	3.4343	4.1335	4.1320	3.4072	4.1010	4.1019	2.8479	2.6970	3.9249	2.2421	2.1584	2.5935	1.0840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.281	C1	C4	H6	112.286
C1	C4	C11	103.840	C1	C10	C7	126.719
C1	C10	C13	106.883	H2	C1	H3	106.729
H2	C1	C4	111.637	H2	C1	C10	110.686
H3	C1	C4	111.620	H3	C1	C10	110.666
C4	C1	C10	105.574	C4	C11	H12	122.654
C4	C11	C13	112.258	H5	C4	H6	105.942
H5	C4	C11	111.312	H6	C4	C11	111.326
C7	C10	C13	126.398	H8	C7	H9	116.971
H8	C7	C10	121.216	H9	C7	C10	121.812
C10	C13	C11	111.445	C10	C13	H14	122.977
C11	C13	H14	125.579	H12	C11	C13	125.088

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

using model chemistry: mPW1PW91/6-31G**

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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Number	Element	Mulliken
1	C	-0.306
2	H	0.151
3	H	0.151
4	C	-0.290
5	H	0.143
6	H	0.143
7	C	-0.366
8	H	0.120
9	H	0.119
10	C	0.101
11	C	-0.136
12	H	0.125
13	C	-0.076
14	H	0.122

	x	y	z	Total
	0.786	-0.224	0.000	0.817
CHELPG
AIM
ESP

<r²>	152.213
(<r²>)^1/2	12.337

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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