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	hartrees
Energy at 0K	-233.379352
Energy at 298.15K	-233.387633
Nuclear repulsion energy	216.938813

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3270	3112	11.90
2	A	3251	3095	15.77
3	A	3228	3072	2.63
4	A	3182	3028	5.74
5	A	3137	2986	13.62
6	A	3093	2944	21.02
7	A	3091	2942	11.53
8	A	3060	2913	38.13
9	A	1727	1643	42.05
10	A	1670	1590	1.24
11	A	1502	1430	6.86
12	A	1474	1403	2.60
13	A	1463	1393	0.77
14	A	1382	1316	1.03
15	A	1344	1279	2.34
16	A	1286	1224	0.99
17	A	1281	1219	2.39
18	A	1249	1188	0.10
19	A	1175	1118	1.83
20	A	1128	1074	2.29
21	A	1032	982	4.43
22	A	1030	981	3.89
23	A	981	934	2.92
24	A	971	924	3.30
25	A	932	887	9.60
26	A	889	847	52.42
27	A	866	825	0.70
28	A	849	808	18.18
29	A	793	755	8.98
30	A	780	743	1.38
31	A	674	642	14.18
32	A	633	602	0.68
33	A	515	491	18.60
34	A	360	343	0.69
35	A	293	279	1.76
36	A	36	34	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.102	-1.190	0.013
H2	-0.087	-1.837	-0.848
H3	-0.066	-1.796	0.908
C4	1.532	-0.602	-0.012
H5	2.091	-0.911	-0.904
H6	2.130	-0.925	0.848
C7	-2.173	-0.019	-0.009
H8	-2.754	0.897	-0.013
H9	-2.724	-0.953	-0.014
C10	-0.833	0.010	0.002
C11	1.311	0.884	0.001
H12	2.127	1.599	0.000
C13	0.008	1.203	0.007
H14	-0.395	2.210	0.012

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.0932	1.0936	1.5466	2.2084	2.2095	2.5585	3.5373	2.8357	1.5207	2.4009	3.4466	2.3952	3.4362
H2	1.0932		1.7564	2.2007	2.3677	2.9364	2.8913	3.9095	2.9034	2.1652	3.1745	4.1742	3.1594	4.1486
H3	1.0936	1.7564		2.1965	2.9528	2.3632	2.9049	3.9152	2.9369	2.1606	3.1466	4.1420	3.1325	4.1182
C4	1.5466	2.2007	2.1965		1.0965	1.0962	3.7507	4.5409	4.2705	2.4430	1.5031	2.2804	2.3633	3.4095
H5	2.2084	2.3677	2.9528	1.0965		1.7521	4.4474	5.2477	4.8970	3.1967	2.1561	2.6678	3.1048	4.0937
H6	2.2095	2.9364	2.3632	1.0962	1.7521		4.4802	5.2838	4.9301	3.2200	2.1593	2.6626	3.1213	4.1115
C7	2.5585	2.8913	2.9049	3.7507	4.4474	4.4802		1.0849	1.0849	1.3403	3.5988	4.5938	2.4998	2.8514
H8	3.5373	3.9095	3.9152	4.5409	5.2477	5.2838	1.0849		1.8509	2.1163	4.0648	4.9308	2.7786	2.7000
H9	2.8357	2.9034	2.9369	4.2705	4.8970	4.9301	1.0849	1.8509		2.1221	4.4335	5.4811	3.4805	3.9286
C10	1.5207	2.1652	2.1606	2.4430	3.1967	3.2200	1.3403	2.1163	2.1221		2.3153	3.3594	1.4601	2.2439
C11	2.4009	3.1745	3.1466	1.5031	2.1561	2.1593	3.5988	4.0648	4.4335	2.3153		1.0847	1.3417	2.1604
H12	3.4466	4.1742	4.1420	2.2804	2.6678	2.6626	4.5938	4.9308	5.4811	3.3594	1.0847		2.1556	2.5944
C13	2.3952	3.1594	3.1325	2.3633	3.1048	3.1213	2.4998	2.7786	3.4805	1.4601	1.3417	2.1556		1.0843
H14	3.4362	4.1486	4.1182	3.4095	4.0937	4.1115	2.8514	2.7000	3.9286	2.2439	2.1604	2.5944	1.0843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.225	C1	C4	H6	112.329
C1	C4	C11	103.851	C1	C10	C7	126.716
C1	C10	C13	106.922	H2	C1	H3	106.868
H2	C1	C4	111.804	H2	C1	C10	110.792
H3	C1	C4	111.446	H3	C1	C10	110.407
C4	C1	C10	105.587	C4	C11	H12	122.757
C4	C11	C13	112.231	H5	C4	H6	106.082
H5	C4	C11	111.108	H6	C4	C11	111.382
C7	C10	C13	126.362	H8	C7	H9	117.084
H8	C7	C10	121.175	H9	C7	C10	121.741
C10	C13	C11	111.387	C10	C13	H14	123.062
C11	C13	H14	125.550	H12	C11	C13	125.012

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

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

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	-0.717
2	H	0.187
3	H	0.188
4	C	-0.446
5	H	0.177
6	H	0.176
7	C	-0.238
8	H	0.151
9	H	0.151
10	C	0.381
11	C	-0.089
12	H	0.159
13	C	-0.236
14	H	0.156

	x	y	z	Total
	0.881	-0.308	-0.001	0.933
CHELPG
AIM
ESP

<r²>	152.975
(<r²>)^1/2	12.368

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

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

States and conformations

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