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	hartrees
Energy at 0K	-233.278189
Energy at 298.15K	-233.286468
HF Energy	-232.957722
Nuclear repulsion energy	217.172210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3242	3111	11.59
2	A	3225	3094	15.01
3	A	3202	3072	2.76
4	A	3159	3030	6.05
5	A	3115	2988	18.30
6	A	3077	2952	22.57
7	A	3070	2945	12.48
8	A	3047	2923	37.99
9	A	1698	1629	28.35
10	A	1638	1572	0.55
11	A	1509	1447	4.65
12	A	1484	1424	2.08
13	A	1466	1406	0.74
14	A	1380	1324	0.69
15	A	1338	1283	1.99
16	A	1287	1235	0.26
17	A	1269	1217	2.43
18	A	1256	1205	0.06
19	A	1176	1128	1.70
20	A	1126	1080	1.78
21	A	1037	995	3.10
22	A	1018	977	2.94
23	A	981	941	2.15
24	A	966	926	2.77
25	A	921	883	7.91
26	A	891	855	38.10
27	A	858	823	0.29
28	A	850	815	14.80
29	A	794	762	7.23
30	A	782	750	1.06
31	A	680	653	11.68
32	A	631	605	0.55
33	A	516	495	14.01
34	A	359	345	0.77
35	A	292	280	1.27
36	A	22	22	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.100	-1.192	0.002
H2	-0.077	-1.819	-0.870
H3	-0.073	-1.812	0.881
C4	1.532	-0.601	-0.002
H5	2.103	-0.914	-0.879
H6	2.110	-0.917	0.868
C7	-2.168	-0.018	-0.002
H8	-2.747	0.894	-0.003
H9	-2.717	-0.949	-0.003
C10	-0.833	0.010	0.000
C11	1.307	0.886	0.000
H12	2.119	1.599	-0.000
C13	0.007	1.202	0.001
H14	-0.395	2.204	0.003

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.0889	1.0890	1.5487	2.2056	2.2058	2.5541	3.5298	2.8282	1.5215	2.4034	3.4447	2.3959	3.4324
H2	1.0889		1.7510	2.1966	2.3606	2.9359	2.8929	3.9042	2.9121	2.1617	3.1612	4.1551	3.1454	4.1294
H3	1.0890	1.7510		2.1958	2.9390	2.3597	2.8956	3.9054	2.9185	2.1609	3.1559	4.1491	3.1403	4.1236
C4	1.5487	2.1966	2.1958		1.0918	1.0917	3.7456	4.5326	4.2635	2.4424	1.5044	2.2777	2.3616	3.4037
H5	2.2056	2.3606	2.9390	1.0918		1.7466	4.4513	5.2498	4.8995	3.2009	2.1557	2.6629	3.1059	4.0919
H6	2.2058	2.9359	2.3597	1.0917	1.7466		4.4575	5.2565	4.9058	3.2052	2.1563	2.6620	3.1088	4.0950
C7	2.5541	2.8929	2.8956	3.7456	4.4513	4.4575		1.0807	1.0806	1.3355	3.5911	4.5816	2.4939	2.8431
H8	3.5298	3.9042	3.9054	4.5326	5.2498	5.2565	1.0807		1.8436	2.1086	4.0540	4.9160	2.7708	2.6918
H9	2.8282	2.9121	2.9185	4.2635	4.8995	4.9058	1.0806	1.8436		2.1143	4.4233	5.4662	3.4710	3.9161
C10	1.5215	2.1617	2.1609	2.4424	3.2009	3.2052	1.3355	2.1086	2.1143		2.3127	3.3523	1.4584	2.2380
C11	2.4034	3.1612	3.1559	1.5044	2.1557	2.1563	3.5911	4.0540	4.4233	2.3127		1.0802	1.3381	2.1530
H12	3.4447	4.1551	4.1491	2.2777	2.6629	2.6620	4.5816	4.9160	5.4662	3.3523	1.0802		2.1486	2.5853
C13	2.3959	3.1454	3.1403	2.3616	3.1059	3.1088	2.4939	2.7708	3.4710	1.4584	1.3381	2.1486		1.0801
H14	3.4324	4.1294	4.1236	3.4037	4.0919	4.0950	2.8431	2.6918	3.9161	2.2380	2.1530	2.5853	1.0801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.136	C1	C4	H6	112.151
C1	C4	C11	103.839	C1	C10	C7	126.634
C1	C10	C13	107.013	H2	C1	H3	107.025
H2	C1	C4	111.583	H2	C1	C10	110.724
H3	C1	C4	111.515	H3	C1	C10	110.655
C4	C1	C10	105.402	C4	C11	H12	122.739
C4	C11	C13	112.234	H5	C4	H6	106.244
H5	C4	C11	111.277	H6	C4	C11	111.324
C7	C10	C13	126.353	H8	C7	H9	117.071
H8	C7	C10	121.181	H9	C7	C10	121.748
C10	C13	C11	111.511	C10	C13	H14	122.986
C11	C13	H14	125.503	H12	C11	C13	125.027

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

using model chemistry: B2PLYP/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	-0.175
2	H	0.105
3	H	0.105
4	C	-0.152
5	H	0.097
6	H	0.097
7	C	-0.359
8	H	0.116
9	H	0.115
10	C	0.109
11	C	-0.159
12	H	0.139
13	C	-0.172
14	H	0.133

	x	y	z
x	14.655	0.069	0.002
y	0.069	9.578	0.001
z	0.002	0.001	6.374

<r²>	152.833
(<r²>)^1/2	12.363

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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