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	hartrees
Energy at 0K	-233.113195
Energy at 298.15K	-233.121355
Nuclear repulsion energy	215.859522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3138	10.32
2	A	3147	3115	17.33
3	A	3123	3091	2.47
4	A	3086	3054	4.68
5	A	3034	3003	15.60
6	A	2994	2964	19.12
7	A	2984	2953	12.11
8	A	2959	2929	37.27
9	A	1656	1639	21.64
10	A	1599	1582	0.95
11	A	1439	1424	3.97
12	A	1416	1401	1.19
13	A	1411	1396	1.28
14	A	1329	1315	0.80
15	A	1282	1269	1.70
16	A	1230	1218	0.08
17	A	1219	1206	1.66
18	A	1198	1186	0.11
19	A	1123	1112	0.78
20	A	1085	1074	1.73
21	A	995	985	3.41
22	A	987	977	3.13
23	A	941	931	2.87
24	A	940	930	1.87
25	A	903	893	7.92
26	A	840	832	26.51
27	A	840	831	0.66
28	A	820	812	15.42
29	A	769	761	5.58
30	A	758	750	0.51
31	A	655	649	7.89
32	A	613	606	0.37
33	A	502	497	11.46
34	A	346	343	0.71
35	A	287	284	0.50
36	A	62	61	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.104	-1.194	0.001
H2	-0.074	-1.831	-0.881
H3	-0.073	-1.829	0.884
C4	1.542	-0.601	-0.000
H5	2.128	-0.921	-0.882
H6	2.130	-0.921	0.879
C7	-2.183	-0.021	-0.000
H8	-2.771	0.900	-0.000
H9	-2.740	-0.961	-0.000
C10	-0.837	0.010	0.000
C11	1.316	0.890	-0.000
H12	2.139	1.610	-0.000
C13	0.003	1.205	0.000
H14	-0.410	2.216	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.1022	1.1022	1.5555	2.2252	2.2252	2.5702	3.5568	2.8531	1.5281	2.4116	3.4646	2.4012	3.4489
H2	1.1022		1.7652	2.2136	2.3832	2.9641	2.9153	3.9379	2.9389	2.1790	3.1806	4.1849	3.1622	4.1557
H3	1.1022	1.7652		2.2134	2.9647	2.3830	2.9158	3.9381	2.9402	2.1788	3.1795	4.1836	3.1611	4.1545
C4	1.5555	2.2136	2.2134		1.1057	1.1057	3.7697	4.5665	4.2967	2.4556	1.5083	2.2902	2.3724	3.4272
H5	2.2252	2.3832	2.9647	1.1057		1.7611	4.4915	5.3005	4.9473	3.2302	2.1717	2.6798	3.1324	4.1305
H6	2.2252	2.9641	2.3830	1.1057	1.7611		4.4928	5.3019	4.9486	3.2311	2.1719	2.6797	3.1330	4.1312
C7	2.5702	2.9153	2.9158	3.7697	4.4915	4.4928		1.0929	1.0928	1.3469	3.6163	4.6192	2.5066	2.8548
H8	3.5568	3.9379	3.9381	4.5665	5.3005	5.3019	1.0929		1.8618	2.1293	4.0875	4.9607	2.7910	2.7032
H9	2.8531	2.9389	2.9402	4.2967	4.9473	4.9486	1.0928	1.8618		2.1370	4.4590	5.5146	3.4954	3.9403
C10	1.5281	2.1790	2.1788	2.4556	3.2302	3.2311	1.3469	2.1293	2.1370		2.3259	3.3779	1.4603	2.2468
C11	2.4116	3.1806	3.1795	1.5083	2.1717	2.1719	3.6163	4.0875	4.4590	2.3259		1.0926	1.3503	2.1767
H12	3.4646	4.1849	4.1836	2.2902	2.6798	2.6797	4.6192	4.9607	5.5146	3.3779	1.0926		2.1734	2.6196
C13	2.4012	3.1622	3.1611	2.3724	3.1324	3.1330	2.5066	2.7910	3.4954	1.4603	1.3503	2.1734		1.0925
H14	3.4489	4.1557	4.1545	3.4272	4.1305	4.1312	2.8548	2.7032	3.9403	2.2468	2.1767	2.6196	1.0925

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.373	C1	C4	H6	112.378
C1	C4	C11	103.826	C1	C10	C7	126.644
C1	C10	C13	106.915	H2	C1	H3	106.404
H2	C1	C4	111.661	H2	C1	C10	110.837
H3	C1	C4	111.644	H3	C1	C10	110.820
C4	C1	C10	105.563	C4	C11	H12	122.603
C4	C11	C13	112.060	H5	C4	H6	105.564
H5	C4	C11	111.428	H6	C4	C11	111.440
C7	C10	C13	126.442	H8	C7	H9	116.824
H8	C7	C10	121.212	H9	C7	C10	121.964
C10	C13	C11	111.636	C10	C13	H14	122.673
C11	C13	H14	125.691	H12	C11	C13	125.336

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.337
2	H	0.129
3	H	0.129
4	C	-0.287
5	H	0.123
6	H	0.123
7	C	-0.461
8	H	0.109
9	H	0.109
10	C	0.373
11	C	-0.076
12	H	0.103
13	C	-0.134
14	H	0.097

	x	y	z	Total
	0.792	-0.216	0.000	0.821
CHELPG
AIM
ESP

	x	y	z
x	14.318	0.048	0.000
y	0.048	9.287	0.000
z	0.000	0.000	5.540

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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