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	hartrees
Energy at 0K	-233.129315
Energy at 298.15K	-233.137559
HF Energy	-232.875537
Nuclear repulsion energy	216.469723

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3270	3104	14.69
2	A	3250	3085	19.67
3	A	3228	3064	3.47
4	A	3189	3027	6.89
5	A	3139	2979	25.09
6	A	3099	2941	22.75
7	A	3096	2939	15.40
8	A	3069	2913	39.88
9	A	1727	1639	17.54
10	A	1664	1580	0.34
11	A	1548	1469	2.05
12	A	1522	1445	0.75
13	A	1490	1414	0.60
14	A	1398	1327	0.74
15	A	1361	1292	2.06
16	A	1307	1241	0.48
17	A	1291	1226	1.62
18	A	1271	1206	0.15
19	A	1193	1132	0.67
20	A	1143	1085	1.43
21	A	1053	1000	3.01
22	A	1032	979	2.67
23	A	977	927	1.59
24	A	967	918	1.50
25	A	932	884	5.89
26	A	877	833	31.07
27	A	864	820	0.33
28	A	861	818	18.38
29	A	798	758	11.56
30	A	783	743	0.80
31	A	682	648	10.23
32	A	632	600	0.29
33	A	513	487	11.11
34	A	358	339	0.70
35	A	288	273	0.53
36	A	28	26	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.250	-1.144	-0.360
H2	-0.046	-2.184	-0.091
H3	-0.502	-1.093	-1.427
C4	-1.445	-0.500	0.364
H5	-1.250	-0.632	1.431
H6	-2.429	-0.892	0.102
C7	2.092	-0.072	0.227
H8	2.533	0.858	0.377
H9	2.677	-0.920	0.349
C10	0.779	-0.092	-0.095
C11	-1.212	0.910	0.011
H12	-1.936	1.647	-0.027
C13	0.102	1.100	-0.201
H14	0.553	2.009	-0.394

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.0935	1.0972	1.5387	2.1152	2.2422	2.6416	3.5058	3.0193	1.4944	2.2985	3.2779	2.2763	3.2536
H2	1.0935		1.7844	2.2356	2.4850	2.7178	3.0215	4.0145	3.0334	2.2478	3.3080	4.2723	3.2883	4.2462
H3	1.0972	1.7844		2.1087	2.9904	2.4681	3.2421	4.0338	3.6455	2.1018	2.5662	3.3946	2.5838	3.4357
C4	1.5387	2.2356	2.1087		1.0933	1.0906	3.5658	4.2032	4.1430	2.3069	1.4727	2.2373	2.2958	3.2959
H5	2.1152	2.4850	2.9904	1.0933		1.7954	3.5965	4.2000	4.0833	2.5954	2.0968	2.7915	2.7366	3.6820
H6	2.2422	2.7178	2.4681	1.0906	1.7954		4.5966	5.2682	5.1116	3.3116	2.1766	2.5894	3.2343	4.1894
C7	2.6416	3.0215	3.2421	3.5658	3.5965	4.5966		1.0397	1.0364	1.3526	3.4537	4.3875	2.3493	2.6626
H8	3.5058	4.0145	4.0338	4.2032	4.2000	5.2682	1.0397		1.7832	2.0498	3.7626	4.5562	2.5106	2.4171
H9	3.0193	3.0334	3.6455	4.1430	4.0833	5.1116	1.0364	1.7832		2.1173	4.3106	5.2922	3.3181	3.6935
C10	1.4944	2.2478	2.1018	2.3069	2.5954	3.3116	1.3526	2.0498	2.1173		2.2312	3.2251	1.3750	2.1349
C11	2.2985	3.3080	2.5662	1.4727	2.0968	2.1766	3.4537	3.7626	4.3106	2.2312		1.0341	1.3437	2.1176
H12	3.2779	4.2723	3.3946	2.2373	2.7915	2.5894	4.3875	4.5562	5.2922	3.2251	1.0341		2.1172	2.5416
C13	2.2763	3.2883	2.5838	2.2958	2.7366	3.2343	2.3493	2.5106	3.3181	1.3750	1.3437	2.1172		1.0336
H14	3.2536	4.2462	3.4357	3.2959	3.6820	4.1894	2.6626	2.4171	3.6935	2.1349	2.1176	2.5416	1.0336

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	105.713	C1	C4	H6	115.983
C1	C4	C11	99.486	C1	C10	C7	136.140
C1	C10	C13	104.912	H2	C1	H3	109.076
H2	C1	C4	115.237	H2	C1	C10	119.788
H3	C1	C4	105.019	H3	C1	C10	107.391
C4	C1	C10	99.015	C4	C11	H12	125.477
C4	C11	C13	109.122	H5	C4	H6	110.589
H5	C4	C11	108.703	H6	C4	C11	115.428
C7	C10	C13	118.925	H8	C7	H9	118.386
H8	C7	C10	117.324	H9	C7	C10	124.281
C10	C13	C11	110.306	C10	C13	H14	124.235
C11	C13	H14	125.444	H12	C11	C13	125.354

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

using model chemistry: B2PLYP/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	-0.352
2	H	0.170
3	H	0.170
4	C	-0.328
5	H	0.161
6	H	0.161
7	C	-0.447
8	H	0.150
9	H	0.150
10	C	0.147
11	C	-0.162
12	H	0.159
13	C	-0.136
14	H	0.158

	x	y	z
x	13.435	-0.002	0.000
y	-0.002	8.514	0.000
z	0.000	0.000	4.851

<r²>	153.305
(<r²>)^1/2	12.382

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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