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	hartrees
Energy at 0K	-231.988330
Energy at 298.15K	-231.996566
HF Energy	-231.988330
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3129	33.93
2	A	3182	3128	2.73
3	A	3155	3101	2.75
4	A	3101	3049	8.13
5	A	3075	3023	21.87
6	A	3030	2979	19.96
7	A	3026	2974	13.59
8	A	2996	2945	35.86
9	A	1662	1633	18.15
10	A	1598	1571	0.75
11	A	1513	1488	4.81
12	A	1493	1467	1.69
13	A	1474	1449	0.51
14	A	1360	1337	0.79
15	A	1308	1286	4.99
16	A	1282	1260	0.54
17	A	1259	1238	0.32
18	A	1227	1207	3.29
19	A	1196	1176	0.22
20	A	1131	1112	1.79
21	A	1016	999	3.51
22	A	989	973	1.80
23	A	951	934	3.46
24	A	940	924	2.06
25	A	882	867	7.36
26	A	865	850	54.64
27	A	833	819	10.31
28	A	827	813	0.63
29	A	784	770	0.77
30	A	773	760	13.93
31	A	659	648	16.97
32	A	628	617	0.65
33	A	497	489	18.51
34	A	362	355	0.36
35	A	281	276	1.41
36	A	64	62	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.098	-1.210	0.002
H2	-0.079	-1.830	-0.888
H3	-0.075	-1.824	0.897
C4	1.553	-0.609	-0.002
H5	2.118	-0.922	-0.894
H6	2.124	-0.924	0.886
C7	-2.189	-0.017	-0.001
H8	-2.776	0.901	-0.002
H9	-2.740	-0.958	-0.001
C10	-0.843	0.013	0.000
C11	1.322	0.898	-0.000
H12	2.143	1.611	-0.000
C13	0.007	1.213	0.001
H14	-0.403	2.220	0.001

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.0985	1.0986	1.5742	2.2288	2.2290	2.5790	3.5660	2.8487	1.5436	2.4382	3.4845	2.4253	3.4665
H2	1.0985		1.7850	2.2217	2.3768	2.9695	2.9195	3.9392	2.9374	2.1841	3.1924	4.1905	3.1711	4.1584
H3	1.0986	1.7850		2.2211	2.9717	2.3763	2.9213	3.9400	2.9419	2.1834	3.1885	4.1860	3.1674	4.1543
C4	1.5742	2.2217	2.2211		1.1018	1.1017	3.7877	4.5843	4.3064	2.4750	1.5249	2.2970	2.3891	3.4389
H5	2.2288	2.3768	2.9717	1.1018		1.7796	4.4907	5.2985	4.9394	3.2318	2.1791	2.6862	3.1332	4.1269
H6	2.2290	2.9695	2.3763	1.1017	1.7796		4.4952	5.3036	4.9440	3.2351	2.1795	2.6855	3.1356	4.1295
C7	2.5790	2.9195	2.9213	3.7877	4.4907	4.4952		1.0902	1.0898	1.3460	3.6279	4.6276	2.5173	2.8623
H8	3.5660	3.9392	3.9400	4.5843	5.2985	5.3036	1.0902		1.8591	2.1270	4.0977	4.9699	2.8007	2.7146
H9	2.8487	2.9374	2.9419	4.3064	4.9394	4.9440	1.0898	1.8591		2.1308	4.4655	5.5171	3.5013	3.9440
C10	1.5436	2.1841	2.1834	2.4750	3.2318	3.2351	1.3460	2.1270	2.1308		2.3387	3.3865	1.4706	2.2498
C11	2.4382	3.1924	3.1885	1.5249	2.1791	2.1795	3.6279	4.0977	4.4655	2.3387		1.0872	1.3516	2.1728
H12	3.4845	4.1905	4.1860	2.2970	2.6862	2.6855	4.6276	4.9699	5.5171	3.3865	1.0872		2.1724	2.6179
C13	2.4253	3.1711	3.1674	2.3891	3.1332	3.1356	2.5173	2.8007	3.5013	1.4706	1.3516	2.1724		1.0869
H14	3.4665	4.1584	4.1543	3.4389	4.1269	4.1295	2.8623	2.7146	3.9440	2.2498	2.1728	2.6179	1.0869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	111.835	C1	C4	H6	111.862
C1	C4	C11	103.834	C1	C10	C7	126.432
C1	C10	C13	107.042	H2	C1	H3	107.924
H2	C1	C4	111.435	H2	C1	C10	110.483
H3	C1	C4	111.359	H3	C1	C10	110.403
C4	C1	C10	105.257	C4	C11	H12	122.458
C4	C11	C13	112.097	H5	C4	H6	107.083
H5	C4	C11	111.124	H6	C4	C11	111.180
C7	C10	C13	126.526	H8	C7	H9	116.907
H8	C7	C10	121.322	H9	C7	C10	121.771
C10	C13	C11	111.769	C10	C13	H14	122.658
C11	C13	H14	125.573	H12	C11	C13	125.445

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

using model chemistry: B97D3/3-21G

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	-0.437
2	H	0.220
3	H	0.221
4	C	-0.431
5	H	0.213
6	H	0.212
7	C	-0.430
8	H	0.185
9	H	0.185
10	C	0.029
11	C	-0.177
12	H	0.191
13	C	-0.167
14	H	0.187

	x	y	z	Total
	0.694	-0.234	0.000	0.732
CHELPG
AIM
ESP

	x	y	z
x	13.457	0.028	0.001
y	0.028	8.357	0.001
z	0.001	0.001	4.360

<r²>	154.946
(<r²>)^1/2	12.448

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

using model chemistry: B97D3/3-21G

States and conformations

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