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	hartrees
Energy at 0K	-232.012614
Energy at 298.15K	-232.020844
Nuclear repulsion energy	214.006788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3134	31.40
2	A	3151	3133	2.38
3	A	3125	3108	2.27
4	A	3076	3059	7.15
5	A	3039	3023	21.62
6	A	3002	2986	18.17
7	A	2989	2972	13.62
8	A	2967	2950	33.78
9	A	1641	1632	16.65
10	A	1581	1572	0.82
11	A	1509	1501	3.95
12	A	1491	1482	1.27
13	A	1466	1458	0.29
14	A	1351	1343	0.66
15	A	1299	1291	3.71
16	A	1269	1262	0.78
17	A	1248	1241	0.29
18	A	1212	1206	2.57
19	A	1182	1176	0.18
20	A	1125	1119	1.64
21	A	1011	1005	3.13
22	A	974	969	1.60
23	A	946	940	2.91
24	A	925	920	2.08
25	A	869	864	6.57
26	A	863	858	49.17
27	A	828	824	8.14
28	A	812	807	0.46
29	A	771	767	0.90
30	A	770	765	12.66
31	A	657	654	14.36
32	A	618	615	0.54
33	A	497	494	15.69
34	A	358	356	0.37
35	A	285	284	1.06
36	A	80	80	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.100	-1.218	0.001
H2	-0.073	-1.841	-0.891
H3	-0.071	-1.836	0.896
C4	1.562	-0.609	-0.001
H5	2.132	-0.923	-0.893
H6	2.136	-0.925	0.888
C7	-2.198	-0.018	-0.000
H8	-2.790	0.900	-0.001
H9	-2.754	-0.959	-0.001
C10	-0.849	0.013	-0.000
C11	1.325	0.905	0.000
H12	2.147	1.621	0.001
C13	0.007	1.218	0.000
H14	-0.405	2.227	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.1015	1.1015	1.5833	2.2396	2.2397	2.5923	3.5828	2.8655	1.5538	2.4502	3.4991	2.4370	3.4813
H2	1.1015		1.7870	2.2316	2.3881	2.9800	2.9377	3.9605	2.9592	2.1977	3.2068	4.2071	3.1863	4.1771
H3	1.1015	1.7870		2.2311	2.9818	2.3876	2.9380	3.9601	2.9614	2.1971	3.2037	4.2037	3.1834	4.1740
C4	1.5833	2.2316	2.2311		1.1046	1.1046	3.8061	4.6058	4.3297	2.4896	1.5323	2.3052	2.3992	3.4513
H5	2.2396	2.3881	2.9818	1.1046		1.7819	4.5130	5.3241	4.9668	3.2496	2.1892	2.6966	3.1465	4.1423
H6	2.2397	2.9800	2.3876	1.1046	1.7819		4.5160	5.3274	4.9696	3.2522	2.1897	2.6962	3.1485	4.1447
C7	2.5923	2.9377	2.9380	3.8061	4.5130	4.5160		1.0927	1.0922	1.3497	3.6417	4.6435	2.5275	2.8734
H8	3.5828	3.9605	3.9601	4.6058	5.3241	5.3274	1.0927		1.8595	2.1341	4.1142	4.9884	2.8140	2.7288
H9	2.8655	2.9592	2.9614	4.3297	4.9668	4.9696	1.0922	1.8595		2.1383	4.4839	5.5376	3.5150	3.9579
C10	1.5538	2.1977	2.1971	2.4896	3.2496	3.2522	1.3497	2.1341	2.1383		2.3494	3.3996	1.4776	2.2582
C11	2.4502	3.2068	3.2037	1.5323	2.1892	2.1897	3.6417	4.1142	4.4839	2.3494		1.0900	1.3548	2.1771
H12	3.4991	4.2071	4.2037	2.3052	2.6966	2.6962	4.6435	4.9884	5.5376	3.3996	1.0900		2.1776	2.6225
C13	2.4370	3.1863	3.1834	2.3992	3.1465	3.1485	2.5275	2.8140	3.5150	1.4776	1.3548	2.1776		1.0899
H14	3.4813	4.1771	4.1740	3.4513	4.1423	4.1447	2.8734	2.7288	3.9579	2.2582	2.1771	2.6225	1.0899

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	111.616	C1	C4	H6	111.624
C1	C4	C11	103.694	C1	C10	C7	126.320
C1	C10	C13	106.986	H2	C1	H3	108.420
H2	C1	C4	111.171	H2	C1	C10	110.559
H3	C1	C4	111.135	H3	C1	C10	110.512
C4	C1	C10	105.042	C4	C11	H12	122.158
C4	C11	C13	112.260	H5	C4	H6	107.517
H5	C4	C11	111.202	H6	C4	C11	111.239
C7	C10	C13	126.695	H8	C7	H9	116.656
H8	C7	C10	121.450	H9	C7	C10	121.894
C10	C13	C11	112.018	C10	C13	H14	122.447
C11	C13	H14	125.535	H12	C11	C13	125.582

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

using model chemistry: BLYP/3-21G

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	-0.399
2	H	0.197
3	H	0.197
4	C	-0.386
5	H	0.189
6	H	0.189
7	C	-0.395
8	H	0.162
9	H	0.161
10	C	0.058
11	C	-0.146
12	H	0.161
13	C	-0.144
14	H	0.157

	x	y	z	Total
	0.683	-0.221	-0.000	0.718
CHELPG
AIM
ESP

<r²>	156.313
(<r²>)^1/2	12.502

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

using model chemistry: BLYP/3-21G

States and conformations

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