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	hartrees
Energy at 0K	-38.625634
Energy at 298.15K	-38.634004
Nuclear repulsion energy	112.605506

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3200	3118	30.24
2	A	3187	3106	31.51
3	A	3157	3076	5.68
4	A	3103	3024	12.18
5	A	3061	2983	45.64
6	A	3016	2939	21.18
7	A	3015	2939	41.61
8	A	2983	2907	56.87
9	A	1672	1629	34.37
10	A	1612	1570	0.90
11	A	1519	1480	6.48
12	A	1496	1458	2.06
13	A	1466	1428	0.82
14	A	1367	1332	1.09
15	A	1329	1295	2.49
16	A	1291	1258	0.16
17	A	1260	1228	3.47
18	A	1240	1208	0.22
19	A	1168	1138	1.44
20	A	1127	1098	2.02
21	A	1046	1019	6.64
22	A	1016	990	2.80
23	A	996	971	6.03
24	A	957	933	2.33
25	A	919	895	62.71
26	A	908	885	9.82
27	A	851	830	14.59
28	A	841	820	0.63
29	A	803	783	12.94
30	A	773	754	0.94
31	A	679	662	12.73
32	A	622	606	0.67
33	A	513	500	18.07
34	A	358	348	0.51
35	A	300	292	1.04
36	A	63	62	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.111	-1.191	0.000
H2	0.057	-1.822	0.883
H3	0.057	-1.823	-0.882
C4	-1.560	-0.578	-0.000
H5	-2.141	-0.891	0.881
H6	-2.140	-0.891	-0.882
C7	2.209	-0.023	-0.000
H8	2.805	0.889	-0.000
H9	2.755	-0.965	-0.000
C10	0.850	0.019	0.000
C11	-1.318	0.933	0.000
H12	-2.130	1.657	0.000
C13	0.008	1.240	0.000
H14	0.426	2.244	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.0979	1.0979	1.5733	2.2329	2.2329	2.5980	3.5821	2.8747	1.5461	2.4431	3.4912	2.4348	3.4774
H2	1.0979		1.7649	2.2231	2.3871	2.9680	2.9411	3.9601	2.9652	2.1910	3.2031	4.2032	3.1877	4.1776
H3	1.0979	1.7649		2.2232	2.9677	2.3871	2.9409	3.9600	2.9647	2.1911	3.2036	4.2037	3.1882	4.1781
C4	1.5733	2.2231	2.2232		1.1007	1.1007	3.8098	4.6049	4.3320	2.4834	1.5301	2.3068	2.4015	3.4512
H5	2.2329	2.3871	2.9677	1.1007		1.7622	4.5227	5.3300	4.9749	3.2487	2.1863	2.6965	3.1528	4.1471
H6	2.2329	2.9680	2.3871	1.1007	1.7622		4.5221	5.3293	4.9744	3.2483	2.1862	2.6966	3.1525	4.1467
C7	2.5980	2.9411	2.9409	3.8098	4.5227	4.5221		1.0891	1.0888	1.3593	3.6543	4.6524	2.5374	2.8841
H8	3.5821	3.9601	3.9600	4.6049	5.3300	5.3293	1.0891		1.8546	2.1392	4.1232	4.9938	2.8185	2.7377
H9	2.8747	2.9652	2.9647	4.3320	4.9749	4.9744	1.0888	1.8546		2.1436	4.4931	5.5435	3.5221	3.9649
C10	1.5461	2.1910	2.1911	2.4834	3.2487	3.2483	1.3593	2.1392	2.1436		2.3530	3.4003	1.4832	2.2650
C11	2.4431	3.2031	3.2036	1.5301	2.1863	2.1862	3.6543	4.1232	4.4931	2.3530		1.0878	1.3617	2.1823
H12	3.4912	4.2032	4.2037	2.3068	2.6965	2.6966	4.6524	4.9938	5.5435	3.4003	1.0878		2.1781	2.6221
C13	2.4348	3.1877	3.1882	2.4015	3.1528	3.1525	2.5374	2.8185	3.5221	1.4832	1.3617	2.1781		1.0873
H14	3.4774	4.1776	4.1781	3.4512	4.1471	4.1467	2.8841	2.7377	3.9649	2.2650	2.1823	2.6221	1.0873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.027	C1	C4	H6	112.024
C1	C4	C11	103.843	C1	C10	C7	126.684
C1	C10	C13	106.956	H2	C1	H3	106.981
H2	C1	C4	111.418	H2	C1	C10	110.781
H3	C1	C4	111.425	H3	C1	C10	110.788
C4	C1	C10	105.515	C4	C11	H12	122.669
C4	C11	C13	112.159	H5	C4	H6	106.350
H5	C4	C11	111.365	H6	C4	C11	111.359
C7	C10	C13	126.360	H8	C7	H9	116.764
H8	C7	C10	121.393	H9	C7	C10	121.843
C10	C13	C11	111.527	C10	C13	H14	122.817
C11	C13	H14	125.655	H12	C11	C13	125.172

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

using model chemistry: B3LYP/CEP-121G

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	-0.462
2	H	0.157
3	H	0.157
4	C	-0.352
5	H	0.148
6	H	0.148
7	C	-0.607
8	H	0.128
9	H	0.130
10	C	0.475
11	C	-0.155
12	H	0.156
13	C	-0.096
14	H	0.173

	x	y	z	Total
	-0.860	-0.276	0.000	0.903
CHELPG
AIM
ESP

	x	y	z
x	15.388	-0.074	0.001
y	-0.074	9.439	0.002
z	0.001	0.002	6.003

<r²>	129.001
(<r²>)^1/2	11.358

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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