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	hartrees
Energy at 0K	-233.130237
Energy at 298.15K	-233.138526
HF Energy	-233.130237
Nuclear repulsion energy	216.973661

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3270	3107	12.42
2	A	3252	3091	17.51
3	A	3228	3068	2.90
4	A	3187	3028	5.80
5	A	3137	2981	18.62
6	A	3094	2941	19.46
7	A	3091	2937	13.89
8	A	3061	2909	38.39
9	A	1746	1659	26.04
10	A	1686	1603	0.37
11	A	1523	1447	4.02
12	A	1494	1420	1.43
13	A	1476	1403	0.94
14	A	1392	1323	1.03
15	A	1354	1287	2.37
16	A	1295	1231	0.98
17	A	1289	1225	1.39
18	A	1258	1196	0.23
19	A	1184	1125	0.53
20	A	1133	1077	1.73
21	A	1038	987	3.83
22	A	1038	987	3.95
23	A	984	935	2.47
24	A	977	928	2.36
25	A	938	892	7.57
26	A	887	843	42.96
27	A	871	827	0.50
28	A	856	813	14.05
29	A	799	759	9.06
30	A	782	743	0.87
31	A	682	648	10.61
32	A	633	602	0.39
33	A	517	491	14.23
34	A	357	339	0.72
35	A	293	278	0.69
36	A	47	44	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.102	-1.189	0.001
H2	-0.076	-1.820	-0.877
H3	-0.074	-1.817	0.881
C4	1.532	-0.601	-0.001
H5	2.111	-0.918	-0.879
H6	2.114	-0.919	0.875
C7	-2.171	-0.020	-0.001
H8	-2.755	0.897	-0.001
H9	-2.725	-0.955	-0.001
C10	-0.833	0.009	0.000
C11	1.309	0.885	0.000
H12	2.127	1.600	0.000
C13	0.007	1.203	0.000
H14	-0.399	2.210	0.001

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.0953	1.0953	1.5463	2.2101	2.2101	2.5565	3.5379	2.8367	1.5204	2.3998	3.4467	2.3939	3.4362
H2	1.0953		1.7574	2.1996	2.3658	2.9453	2.8985	3.9154	2.9215	2.1657	3.1628	4.1613	3.1487	4.1375
H3	1.0953	1.7574		2.1993	2.9465	2.3655	2.8994	3.9158	2.9238	2.1654	3.1608	4.1591	3.1468	4.1353
C4	1.5463	2.1996	2.1993		1.0984	1.0984	3.7484	4.5414	4.2715	2.4427	1.5024	2.2797	2.3619	3.4101
H5	2.2101	2.3658	2.9465	1.0984		1.7538	4.4626	5.2674	4.9152	3.2095	2.1597	2.6664	3.1139	4.1055
H6	2.2101	2.9453	2.3655	1.0984	1.7538		4.4649	5.2699	4.9175	3.2112	2.1600	2.6660	3.1151	4.1067
C7	2.5565	2.8985	2.8994	3.7484	4.4626	4.4649		1.0867	1.0867	1.3382	3.5956	4.5929	2.4974	2.8483
H8	3.5379	3.9154	3.9158	4.5414	5.2674	5.2699	1.0867		1.8515	2.1171	4.0643	4.9326	2.7791	2.6980
H9	2.8367	2.9215	2.9238	4.2715	4.9152	4.9175	1.0867	1.8515		2.1231	4.4334	5.4831	3.4808	3.9277
C10	1.5204	2.1657	2.1654	2.4427	3.2095	3.2112	1.3382	2.1171	2.1231		2.3142	3.3603	1.4593	2.2433
C11	2.3998	3.1628	3.1608	1.5024	2.1597	2.1600	3.5956	4.0643	4.4334	2.3142		1.0864	1.3403	2.1615
H12	3.4467	4.1613	4.1591	2.2797	2.6664	2.6660	4.5929	4.9326	5.4831	3.3603	1.0864		2.1569	2.5982
C13	2.3939	3.1487	3.1468	2.3619	3.1139	3.1151	2.4974	2.7791	3.4808	1.4593	1.3403	2.1569		1.0860
H14	3.4362	4.1375	4.1353	3.4101	4.1055	4.1067	2.8483	2.6980	3.9277	2.2433	2.1615	2.5982	1.0860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.261	C1	C4	H6	112.268
C1	C4	C11	103.833	C1	C10	C7	126.725
C1	C10	C13	106.891	H2	C1	H3	106.691
H2	C1	C4	111.611	H2	C1	C10	110.731
H3	C1	C4	111.586	H3	C1	C10	110.704
C4	C1	C10	105.593	C4	C11	H12	122.620
C4	C11	C13	112.252	H5	C4	H6	105.939
H5	C4	C11	111.334	H6	C4	C11	111.354
C7	C10	C13	126.384	H8	C7	H9	116.835
H8	C7	C10	121.289	H9	C7	C10	121.876
C10	C13	C11	111.431	C10	C13	H14	122.932
C11	C13	H14	125.637	H12	C11	C13	125.127

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

using model chemistry: PBE1PBE/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	-0.402
2	H	0.191
3	H	0.191
4	C	-0.377
5	H	0.182
6	H	0.182
7	C	-0.479
8	H	0.163
9	H	0.162
10	C	0.154
11	C	-0.172
12	H	0.168
13	C	-0.131
14	H	0.166

	x	y	z	Total
	0.777	-0.212	0.000	0.805
CHELPG
AIM
ESP

	x	y	z
x	13.747	-0.019	0.001
y	-0.019	8.589	0.001
z	0.001	0.001	4.899

<r²>	152.399
(<r²>)^1/2	12.345

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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