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	hartrees
Energy at 0K	-233.467923
Energy at 298.15K	-233.476217
Nuclear repulsion energy	216.589284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3210	3102	20.27
2	A	3199	3091	23.71
3	A	3176	3069	5.93
4	A	3132	3026	11.13
5	A	3085	2981	29.77
6	A	3054	2951	28.36
7	A	3035	2933	19.23
8	A	3019	2917	48.95
9	A	1703	1646	30.17
10	A	1648	1592	0.42
11	A	1514	1463	5.26
12	A	1489	1438	1.81
13	A	1463	1413	0.90
14	A	1375	1329	0.90
15	A	1335	1290	2.73
16	A	1288	1245	0.26
17	A	1267	1224	2.27
18	A	1257	1214	0.11
19	A	1183	1143	1.08
20	A	1126	1088	1.90
21	A	1036	1001	3.56
22	A	1012	978	3.20
23	A	970	937	2.12
24	A	962	929	2.55
25	A	915	884	8.30
26	A	874	844	41.16
27	A	852	823	0.35
28	A	846	818	17.56
29	A	791	764	8.96
30	A	782	755	1.01
31	A	672	649	13.26
32	A	631	609	0.57
33	A	516	499	16.90
34	A	362	350	0.71
35	A	293	284	1.37
36	A	52	50	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.101	-1.196	0.001
H2	-0.075	-1.825	-0.875
H3	-0.074	-1.823	0.879
C4	1.537	-0.602	-0.001
H5	2.116	-0.918	-0.877
H6	2.119	-0.919	0.873
C7	-2.174	-0.018	-0.001
H8	-2.760	0.896	-0.001
H9	-2.729	-0.951	-0.001
C10	-0.837	0.010	0.000
C11	1.310	0.889	0.000
H12	2.125	1.606	0.000
C13	0.008	1.204	0.000
H14	-0.395	2.211	0.001

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.0931	1.0931	1.5542	2.2155	2.2156	2.5615	3.5434	2.8401	1.5275	2.4100	3.4557	2.4012	3.4426
H2	1.0931		1.7540	2.2048	2.3718	2.9481	2.9042	3.9209	2.9272	2.1714	3.1708	4.1686	3.1543	4.1428
H3	1.0931	1.7540		2.2046	2.9492	2.3716	2.9051	3.9212	2.9294	2.1711	3.1689	4.1665	3.1525	4.1408
C4	1.5542	2.2048	2.2046		1.0964	1.0964	3.7570	4.5505	4.2803	2.4521	1.5087	2.2845	2.3666	3.4130
H5	2.2155	2.3718	2.9492	1.0964		1.7500	4.4701	5.2753	4.9234	3.2174	2.1646	2.6716	3.1171	4.1070
H6	2.2156	2.9481	2.3716	1.0964	1.7500		4.4723	5.2777	4.9256	3.2190	2.1648	2.6713	3.1182	4.1082
C7	2.5615	2.9042	2.9051	3.7570	4.4701	4.4723		1.0854	1.0854	1.3372	3.6000	4.5952	2.5008	2.8522
H8	3.5434	3.9209	3.9212	4.5505	5.2753	5.2777	1.0854		1.8470	2.1167	4.0694	4.9357	2.7846	2.7060
H9	2.8401	2.9272	2.9294	4.2803	4.9234	4.9256	1.0854	1.8470		2.1218	4.4381	5.4856	3.4832	3.9302
C10	1.5275	2.1714	2.1711	2.4521	3.2174	3.2190	1.3372	2.1167	2.1218		2.3200	3.3642	1.4626	2.2451
C11	2.4100	3.1708	3.1689	1.5087	2.1646	2.1648	3.6000	4.0694	4.4381	2.3200		1.0850	1.3394	2.1572
H12	3.4557	4.1686	4.1665	2.2845	2.6716	2.6713	4.5952	4.9357	5.4856	3.3642	1.0850		2.1546	2.5914
C13	2.4012	3.1543	3.1525	2.3666	3.1171	3.1182	2.5008	2.7846	3.4832	1.4626	1.3394	2.1546		1.0849
H14	3.4426	4.1428	4.1408	3.4130	4.1070	4.1082	2.8522	2.7060	3.9302	2.2451	2.1572	2.5914	1.0849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.254	C1	C4	H6	112.261
C1	C4	C11	103.770	C1	C10	C7	126.672
C1	C10	C13	106.825	H2	C1	H3	106.699
H2	C1	C4	111.600	H2	C1	C10	110.816
H3	C1	C4	111.576	H3	C1	C10	110.790
C4	C1	C10	105.438	C4	C11	H12	122.639
C4	C11	C13	112.261	H5	C4	H6	105.889
H5	C4	C11	111.400	H6	C4	C11	111.419
C7	C10	C13	126.503	H8	C7	H9	116.609
H8	C7	C10	121.443	H9	C7	C10	121.948
C10	C13	C11	111.706	C10	C13	H14	122.910
C11	C13	H14	125.384	H12	C11	C13	125.100

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

using model chemistry: B3LYP/6-311G*

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	-0.474	-0.101
2	H	0.224	0.053
3	H	0.224	0.053
4	C	-0.424	-0.073
5	H	0.214	0.050
6	H	0.214	0.050
7	C	-0.466	-0.734
8	H	0.196	0.239
9	H	0.196	0.222
10	C	0.079	0.391
11	C	-0.182	-0.046
12	H	0.192	0.100
13	C	-0.180	-0.389
14	H	0.188	0.186

	x	y	z	Total
	0.774	-0.195	0.000	0.798
CHELPG
AIM
ESP	0.772	-0.188	0.000	0.794

	x	y	z
x	14.498	0.025	0.004
y	0.025	9.162	-0.000
z	0.004	-0.000	5.670

<r²>	153.510
(<r²>)^1/2	12.390

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

using model chemistry: B3LYP/6-311G*

States and conformations

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