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	hartrees
Energy at 0K	-233.418239
Energy at 298.15K	-233.426531
Nuclear repulsion energy	216.252883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3238	3109	17.24
2	A	3223	3095	21.79
3	A	3200	3073	4.67
4	A	3161	3036	7.79
5	A	3101	2978	26.57
6	A	3067	2945	24.61
7	A	3054	2932	18.03
8	A	3033	2912	45.28
9	A	1721	1653	22.09
10	A	1664	1598	0.53
11	A	1527	1466	2.20
12	A	1502	1442	0.65
13	A	1478	1419	0.62
14	A	1387	1332	0.74
15	A	1345	1291	1.96
16	A	1295	1243	0.48
17	A	1277	1226	1.73
18	A	1255	1205	0.19
19	A	1180	1133	0.50
20	A	1134	1089	1.49
21	A	1042	1000	3.53
22	A	1018	977	2.83
23	A	981	942	1.98
24	A	967	929	1.73
25	A	920	883	6.40
26	A	882	847	37.35
27	A	855	821	2.44
28	A	854	820	9.80
29	A	797	766	8.30
30	A	778	747	0.77
31	A	680	653	8.57
32	A	629	604	0.35
33	A	518	497	11.53
34	A	358	344	0.77
35	A	295	284	0.47
36	A	58	56	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.102	-1.196	0.002
H2	-0.075	-1.831	-0.873
H3	-0.070	-1.823	0.884
C4	1.541	-0.602	-0.002
H5	2.118	-0.918	-0.882
H6	2.125	-0.921	0.872
C7	-2.178	-0.020	-0.002
H8	-2.764	0.896	-0.002
H9	-2.733	-0.954	-0.003
C10	-0.838	0.010	0.001
C11	1.312	0.891	0.000
H12	2.128	1.608	-0.000
C13	0.006	1.206	0.001
H14	-0.401	2.213	0.002

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.0955	1.0957	1.5565	2.2187	2.2188	2.5659	3.5487	2.8454	1.5291	2.4124	3.4594	2.4038	3.4458
H2	1.0955		1.7576	2.2085	2.3747	2.9514	2.9093	3.9276	2.9314	2.1755	3.1767	4.1758	3.1607	4.1498
H3	1.0957	1.7576		2.2076	2.9544	2.3735	2.9121	3.9288	2.9381	2.1747	3.1714	4.1697	3.1557	4.1441
C4	1.5565	2.2085	2.2076		1.0988	1.0988	3.7638	4.5578	4.2880	2.4558	1.5100	2.2864	2.3707	3.4189
H5	2.2187	2.3747	2.9544	1.0988		1.7543	4.4760	5.2817	4.9298	3.2210	2.1680	2.6757	3.1221	4.1140
H6	2.2188	2.9514	2.3735	1.0988	1.7543		4.4820	5.2883	4.9360	3.2252	2.1684	2.6746	3.1251	4.1171
C7	2.5659	2.9093	2.9121	3.7638	4.4760	4.4820		1.0869	1.0868	1.3404	3.6064	4.6030	2.5043	2.8531
H8	3.5487	3.9276	3.9288	4.5578	5.2817	5.2883	1.0869		1.8498	2.1204	4.0760	4.9436	2.7878	2.7056
H9	2.8454	2.9314	2.9381	4.2880	4.9298	4.9360	1.0868	1.8498		2.1260	4.4455	5.4945	3.4880	3.9326
C10	1.5291	2.1755	2.1747	2.4558	3.2210	3.2252	1.3404	2.1204	2.1260		2.3232	3.3689	1.4638	2.2458
C11	2.4124	3.1767	3.1714	1.5100	2.1680	2.1684	3.6064	4.0760	4.4455	2.3232		1.0863	1.3428	2.1632
H12	3.4594	4.1758	4.1697	2.2864	2.6757	2.6746	4.6030	4.9436	5.4945	3.3689	1.0863		2.1593	2.5997
C13	2.4038	3.1607	3.1557	2.3707	3.1221	3.1251	2.5043	2.7878	3.4880	1.4638	1.3428	2.1593		1.0862
H14	3.4458	4.1498	4.1441	3.4189	4.1140	4.1171	2.8531	2.7056	3.9326	2.2458	2.1632	2.5997	1.0862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.198	C1	C4	H6	112.212
C1	C4	C11	103.743	C1	C10	C7	126.687
C1	C10	C13	106.849	H2	C1	H3	106.661
H2	C1	C4	111.583	H2	C1	C10	110.891
H3	C1	C4	111.500	H3	C1	C10	110.816
C4	C1	C10	105.472	C4	C11	H12	122.594
C4	C11	C13	112.269	H5	C4	H6	105.931
H5	C4	C11	111.434	H6	C4	C11	111.474
C7	C10	C13	126.464	H8	C7	H9	116.643
H8	C7	C10	121.400	H9	C7	C10	121.957
C10	C13	C11	111.666	C10	C13	H14	122.773
C11	C13	H14	125.560	H12	C11	C13	125.137

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

using model chemistry: B3LYP/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	CHELPG	ESP
1	C	-0.347	-0.023	-0.111
2	H	0.158	0.013	0.056
3	H	0.158	0.013	0.056
4	C	-0.312	0.118	-0.073
5	H	0.150	-0.011	0.050
6	H	0.150	-0.011	0.049
7	C	-0.432	-0.550	-0.645
8	H	0.133	0.174	0.209
9	H	0.132	0.168	0.194
10	C	0.197	0.262	0.339
11	C	-0.133	-0.128	-0.039
12	H	0.131	0.095	0.088
13	C	-0.109	-0.255	-0.333
14	H	0.127	0.136	0.161

	x	y	z	Total
	0.759	-0.187	0.000	0.781
CHELPG	0.696	-0.136	0.001	0.709
AIM
ESP	0.758	-0.183	0.001	0.780

	x	y	z
x	13.841	-0.004	0.001
y	-0.004	8.670	0.004
z	0.001	0.004	4.898

<r²>	153.485
(<r²>)^1/2	12.389

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

using model chemistry: B3LYP/6-31G*

States and conformations

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