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	hartrees
Energy at 0K	-233.517715
Energy at 298.15K	-233.526020
HF Energy	-233.517715
Nuclear repulsion energy	216.970617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3212	3110	14.88
2	A	3195	3093	19.39
3	A	3170	3070	4.49
4	A	3132	3033	8.50
5	A	3081	2983	21.30
6	A	3047	2951	26.02
7	A	3032	2936	15.07
8	A	3014	2918	43.71
9	A	1689	1635	31.24
10	A	1637	1585	0.81
11	A	1502	1454	4.46
12	A	1479	1432	1.51
13	A	1463	1417	0.54
14	A	1375	1331	0.60
15	A	1328	1286	1.85
16	A	1280	1240	0.28
17	A	1260	1220	2.37
18	A	1247	1208	0.05
19	A	1165	1128	1.87
20	A	1122	1086	1.85
21	A	1027	995	3.22
22	A	1010	978	3.19
23	A	980	949	2.47
24	A	959	929	2.83
25	A	915	886	8.40
26	A	886	858	37.15
27	A	851	824	0.31
28	A	844	817	15.87
29	A	790	765	5.32
30	A	776	752	0.97
31	A	675	654	11.15
32	A	625	606	0.62
33	A	512	496	14.11
34	A	354	343	0.77
35	A	292	282	1.21
36	A	53	51	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.103	-1.192	0.001
H2	-0.072	-1.818	-0.876
H3	-0.071	-1.816	0.879
C4	1.538	-0.601	-0.001
H5	2.113	-0.914	-0.877
H6	2.115	-0.914	0.875
C7	-2.174	-0.020	-0.000
H8	-2.758	0.894	-0.001
H9	-2.728	-0.952	-0.001
C10	-0.837	0.008	0.000
C11	1.308	0.888	-0.000
H12	2.124	1.600	-0.000
C13	0.008	1.203	0.000
H14	-0.399	2.206	0.001

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.0915	1.0915	1.5512	2.2108	2.2108	2.5611	3.5404	2.8413	1.5248	2.4034	3.4471	2.3964	3.4352
H2	1.0915		1.7554	2.1994	2.3644	2.9434	2.9016	3.9157	2.9278	2.1654	3.1609	4.1564	3.1461	4.1316
H3	1.0915	1.7554		2.1992	2.9442	2.3642	2.9023	3.9160	2.9295	2.1652	3.1596	4.1549	3.1448	4.1301
C4	1.5512	2.1994	2.1992		1.0945	1.0945	3.7566	4.5478	4.2798	2.4517	1.5062	2.2783	2.3649	3.4105
H5	2.2108	2.3644	2.9442	1.0945		1.7524	4.4660	5.2686	4.9198	3.2131	2.1593	2.6629	3.1114	4.1007
H6	2.2108	2.9434	2.3642	1.0945	1.7524		4.4675	5.2702	4.9213	3.2142	2.1594	2.6626	3.1121	4.1015
C7	2.5611	2.9016	2.9023	3.7566	4.4660	4.4675		1.0840	1.0841	1.3369	3.5983	4.5935	2.5007	2.8469
H8	3.5404	3.9157	3.9160	4.5478	5.2686	5.2702	1.0840		1.8454	2.1146	4.0658	4.9329	2.7826	2.6992
H9	2.8413	2.9278	2.9295	4.2798	4.9198	4.9213	1.0841	1.8454		2.1203	4.4353	5.4825	3.4819	3.9237
C10	1.5248	2.1654	2.1652	2.4517	3.2131	3.2142	1.3369	2.1146	2.1203		2.3186	3.3625	1.4630	2.2413
C11	2.4034	3.1609	3.1596	1.5062	2.1593	2.1594	3.5983	4.0658	4.4353	2.3186		1.0837	1.3380	2.1572
H12	3.4471	4.1564	4.1549	2.2783	2.6629	2.6626	4.5935	4.9329	5.4825	3.3625	1.0837		2.1537	2.5952
C13	2.3964	3.1461	3.1448	2.3649	3.1114	3.1121	2.5007	2.7826	3.4819	1.4630	1.3380	2.1537		1.0831
H14	3.4352	4.1316	4.1301	3.4105	4.1007	4.1015	2.8469	2.6992	3.9237	2.2413	2.1572	2.5952	1.0831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.205	C1	C4	H6	112.208
C1	C4	C11	103.634	C1	C10	C7	126.883
C1	C10	C13	106.636	H2	C1	H3	107.051
H2	C1	C4	111.474	H2	C1	C10	110.624
H3	C1	C4	111.455	H3	C1	C10	110.605
C4	C1	C10	105.690	C4	C11	H12	122.371
C4	C11	C13	112.374	H5	C4	H6	106.367
H5	C4	C11	111.270	H6	C4	C11	111.280
C7	C10	C13	126.481	H8	C7	H9	116.682
H8	C7	C10	121.384	H9	C7	C10	121.934
C10	C13	C11	111.667	C10	C13	H14	122.653
C11	C13	H14	125.680	H12	C11	C13	125.255

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

using model chemistry: TPSSh/cc-pVTZ

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	-0.076
2	H	0.067
3	H	0.067
4	C	-0.082
5	H	0.065
6	H	0.065
7	C	-0.248
8	H	0.081
9	H	0.080
10	C	0.036
11	C	-0.125
12	H	0.093
13	C	-0.110
14	H	0.086

	x	y	z	Total
	0.801	-0.225	0.000	0.832
CHELPG
AIM
ESP

	x	y	z
x	15.056	0.084	0.000
y	0.084	9.778	0.000
z	0.000	0.000	6.434

<r²>	152.873
(<r²>)^1/2	12.364

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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