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	hartrees
Energy at 0K	-233.314772
Energy at 298.15K	-233.322945
Nuclear repulsion energy	214.481772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3144	15.21
2	A	3127	3121	18.66
3	A	3105	3099	4.34
4	A	3065	3059	7.91
5	A	3011	3005	19.37
6	A	2978	2972	26.23
7	A	2960	2955	15.24
8	A	2943	2937	45.29
9	A	1625	1622	34.23
10	A	1572	1569	1.28
11	A	1445	1442	6.03
12	A	1423	1421	1.70
13	A	1406	1403	0.46
14	A	1318	1315	0.76
15	A	1267	1265	2.03
16	A	1225	1223	0.14
17	A	1205	1203	2.49
18	A	1196	1194	0.01
19	A	1117	1115	1.84
20	A	1079	1077	1.73
21	A	990	989	2.72
22	A	971	969	3.12
23	A	927	926	3.41
24	A	915	914	2.41
25	A	881	879	9.11
26	A	850	849	36.83
27	A	823	821	0.39
28	A	813	812	12.06
29	A	757	755	8.90
30	A	754	753	0.87
31	A	640	638	12.60
32	A	610	608	0.80
33	A	501	500	16.12
34	A	354	354	0.69
35	A	291	290	1.69
36	A	69	69	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.104	-1.205	0.000
H2	-0.076	-1.839	-0.887
H3	-0.075	-1.838	0.888
C4	1.553	-0.606	-0.000
H5	2.139	-0.925	-0.886
H6	2.140	-0.925	0.884
C7	-2.198	-0.020	-0.000
H8	-2.786	0.906	-0.000
H9	-2.756	-0.964	-0.000
C10	-0.841	0.009	-0.000
C11	1.324	0.897	0.000
H12	2.147	1.623	0.000
C13	0.003	1.213	0.000
H14	-0.405	2.231	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.1051	1.1051	1.5686	2.2373	2.2373	2.5887	3.5788	2.8704	1.5392	2.4308	3.4892	2.4207	3.4740
H2	1.1051		1.7749	2.2273	2.3959	2.9801	2.9325	3.9584	2.9563	2.1889	3.1990	4.2091	3.1800	4.1792
H3	1.1051	1.7749		2.2272	2.9805	2.3958	2.9327	3.9584	2.9569	2.1888	3.1983	4.2082	3.1793	4.1785
C4	1.5686	2.2273	2.2272		1.1085	1.1085	3.7964	4.5952	4.3245	2.4725	1.5201	2.3069	2.3900	3.4474
H5	2.2373	2.3959	2.9805	1.1085		1.7701	4.5176	5.3284	4.9749	3.2466	2.1834	2.6981	3.1493	4.1496
H6	2.2373	2.9801	2.3958	1.1085	1.7701		4.5184	5.3292	4.9757	3.2472	2.1835	2.6978	3.1498	4.1501
C7	2.5887	2.9325	2.9327	3.7964	4.5176	4.5184		1.0969	1.0969	1.3565	3.6393	4.6446	2.5228	2.8775
H8	3.5788	3.9584	3.9584	4.5952	5.3284	5.3292	1.0969		1.8698	2.1413	4.1105	4.9846	2.8063	2.7250
H9	2.8704	2.9563	2.9569	4.3245	4.9749	4.9757	1.0969	1.8698		2.1481	4.4849	5.5437	3.5151	3.9669
C10	1.5392	2.1889	2.1888	2.4725	3.2466	3.2472	1.3565	2.1413	2.1481		2.3405	3.3960	1.4706	2.2641
C11	2.4308	3.1990	3.1983	1.5201	2.1834	2.1835	3.6393	4.1105	4.4849	2.3405		1.0972	1.3585	2.1845
H12	3.4892	4.2091	4.2082	2.3069	2.6981	2.6978	4.6446	4.9846	5.5437	3.3960	1.0972		2.1822	2.6231
C13	2.4207	3.1800	3.1793	2.3900	3.1493	3.1498	2.5228	2.8063	3.5151	1.4706	1.3585	2.1822		1.0968
H14	3.4740	4.1792	4.1785	3.4474	4.1496	4.1501	2.8775	2.7250	3.9669	2.2641	2.1845	2.6231	1.0968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.242	C1	C4	H6	112.246
C1	C4	C11	103.805	C1	C10	C7	126.643
C1	C10	C13	107.060	H2	C1	H3	106.849
H2	C1	C4	111.654	H2	C1	C10	110.676
H3	C1	C4	111.646	H3	C1	C10	110.666
C4	C1	C10	105.418	C4	C11	H12	122.805
C4	C11	C13	112.132	H5	C4	H6	105.957
H5	C4	C11	111.366	H6	C4	C11	111.372
C7	C10	C13	126.297	H8	C7	H9	116.926
H8	C7	C10	121.207	H9	C7	C10	121.868
C10	C13	C11	111.585	C10	C13	H14	123.080
C11	C13	H14	125.336	H12	C11	C13	125.063

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

using model chemistry: BLYP/aug-cc-pVDZ

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	0.455
2	H	-0.389
3	H	-0.389
4	C	1.196
5	H	-0.424
6	H	-0.424
7	C	1.474
8	H	-0.784
9	H	-0.793
10	C	0.045
11	C	0.137
12	H	-0.685
13	C	1.453
14	H	-0.872

	x	y	z	Total
	0.844	-0.259	0.000	0.883
CHELPG
AIM
ESP

	x	y	z
x	16.538	0.180	0.000
y	0.180	10.948	0.000
z	0.000	0.000	7.979

<r²>	156.640
(<r²>)^1/2	12.516

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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