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	hartrees
Energy at 0K	-233.360592
Energy at 298.15K	-233.368899
Nuclear repulsion energy	217.020627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3273	3104	13.35
2	A	3257	3088	18.94
3	A	3233	3066	3.55
4	A	3191	3026	6.78
5	A	3140	2978	20.28
6	A	3099	2938	21.08
7	A	3094	2934	14.92
8	A	3065	2906	40.48
9	A	1746	1656	25.75
10	A	1687	1600	0.39
11	A	1529	1450	3.71
12	A	1501	1423	1.34
13	A	1482	1405	0.83
14	A	1396	1323	0.96
15	A	1357	1287	2.36
16	A	1300	1232	0.64
17	A	1292	1225	1.79
18	A	1262	1197	0.23
19	A	1188	1126	0.52
20	A	1137	1079	1.71
21	A	1042	988	4.28
22	A	1038	984	3.44
23	A	988	937	2.47
24	A	978	927	2.13
25	A	938	889	7.55
26	A	890	844	43.28
27	A	870	825	0.47
28	A	858	814	13.72
29	A	801	760	9.28
30	A	783	742	0.89
31	A	684	648	10.57
32	A	634	601	0.38
33	A	518	492	14.17
34	A	358	340	0.72
35	A	294	279	0.69
36	A	50	47	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.102	-1.190	0.000
H2	-0.075	-1.819	-0.877
H3	-0.074	-1.818	0.879
C4	1.532	-0.601	-0.000
H5	2.111	-0.917	-0.877
H6	2.112	-0.918	0.875
C7	-2.171	-0.019	-0.000
H8	-2.755	0.895	-0.000
H9	-2.724	-0.953	-0.000
C10	-0.833	0.009	0.000
C11	1.309	0.885	0.000
H12	2.125	1.600	0.000
C13	0.007	1.203	0.000
H14	-0.398	2.209	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.0940	1.0940	1.5468	2.2094	2.2094	2.5563	3.5368	2.8359	1.5209	2.4003	3.4459	2.3942	3.4352
H2	1.0940		1.7556	2.1988	2.3647	2.9438	2.8984	3.9141	2.9219	2.1653	3.1615	4.1588	3.1474	4.1350
H3	1.0940	1.7556		2.1987	2.9443	2.3646	2.8987	3.9142	2.9228	2.1652	3.1608	4.1579	3.1467	4.1342
C4	1.5468	2.1988	2.1987		1.0971	1.0971	3.7483	4.5406	4.2708	2.4431	1.5027	2.2789	2.3619	3.4087
H5	2.2094	2.3647	2.9443	1.0971		1.7520	4.4621	5.2663	4.9143	3.2093	2.1593	2.6653	3.1131	4.1034
H6	2.2094	2.9438	2.3646	1.0971	1.7520		4.4630	5.2672	4.9152	3.2099	2.1593	2.6651	3.1135	4.1039
C7	2.5563	2.8984	2.8987	3.7483	4.4621	4.4630		1.0854	1.0854	1.3375	3.5949	4.5908	2.4971	2.8476
H8	3.5368	3.9141	3.9142	4.5406	5.2663	5.2672	1.0854		1.8489	2.1158	4.0633	4.9304	2.7788	2.6983
H9	2.8359	2.9219	2.9228	4.2708	4.9143	4.9152	1.0854	1.8489		2.1215	4.4318	5.4800	3.4793	3.9256
C10	1.5209	2.1653	2.1652	2.4431	3.2093	3.2099	1.3375	2.1158	2.1215		2.3140	3.3588	1.4594	2.2422
C11	2.4003	3.1615	3.1608	1.5027	2.1593	2.1593	3.5949	4.0633	4.4318	2.3140		1.0850	1.3396	2.1595
H12	3.4459	4.1588	4.1579	2.2789	2.6653	2.6651	4.5908	4.9304	5.4800	3.3588	1.0850		2.1550	2.5954
C13	2.3942	3.1474	3.1467	2.3619	3.1131	3.1135	2.4971	2.7788	3.4793	1.4594	1.3396	2.1550		1.0847
H14	3.4352	4.1350	4.1342	3.4087	4.1034	4.1039	2.8476	2.6983	3.9256	2.2422	2.1595	2.5954	1.0847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.246	C1	C4	H6	112.248
C1	C4	C11	103.819	C1	C10	C7	126.715
C1	C10	C13	106.885	H2	C1	H3	106.711
H2	C1	C4	111.588	H2	C1	C10	110.739
H3	C1	C4	111.578	H3	C1	C10	110.728
C4	C1	C10	105.570	C4	C11	H12	122.616
C4	C11	C13	112.266	H5	C4	H6	105.967
H5	C4	C11	111.349	H6	C4	C11	111.357
C7	C10	C13	126.400	H8	C7	H9	116.792
H8	C7	C10	121.319	H9	C7	C10	121.889
C10	C13	C11	111.459	C10	C13	H14	122.930
C11	C13	H14	125.611	H12	C11	C13	125.117

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

using model chemistry: mPW1PW91/6-31G*

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
1	C	-0.400
2	H	0.190
3	H	0.190
4	C	-0.374
5	H	0.181
6	H	0.181
7	C	-0.480
8	H	0.163
9	H	0.162
10	C	0.159
11	C	-0.171
12	H	0.168
13	C	-0.132
14	H	0.165

	x	y	z	Total
	0.774	-0.211	0.000	0.802
CHELPG
AIM
ESP

<r²>	152.303
(<r²>)^1/2	12.341

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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