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	hartrees
Energy at 0K	-233.511138
Energy at 298.15K	-233.519463
HF Energy	-233.511138
Nuclear repulsion energy	217.083481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3220	3099	12.17
2	A	3205	3085	15.01
3	A	3183	3064	3.00
4	A	3140	3022	6.14
5	A	3086	2970	17.23
6	A	3055	2941	23.06
7	A	3036	2923	13.32
8	A	3020	2907	40.99
9	A	1695	1632	37.98
10	A	1643	1582	0.77
11	A	1498	1442	5.77
12	A	1475	1420	2.19
13	A	1460	1405	0.60
14	A	1375	1324	0.63
15	A	1331	1281	1.98
16	A	1285	1237	0.33
17	A	1262	1215	2.65
18	A	1247	1200	0.05
19	A	1170	1126	1.71
20	A	1125	1083	1.90
21	A	1034	995	3.26
22	A	1010	972	3.21
23	A	986	949	2.84
24	A	961	925	3.08
25	A	914	880	8.90
26	A	894	860	41.18
27	A	853	821	0.30
28	A	845	814	15.04
29	A	793	763	6.28
30	A	782	753	1.06
31	A	676	650	11.98
32	A	632	608	0.72
33	A	520	500	15.85
34	A	364	351	0.78
35	A	297	286	1.54
36	A	54	52	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.100	-1.193	0.002
H2	-0.079	-1.822	-0.870
H3	-0.075	-1.814	0.881
C4	1.533	-0.601	-0.002
H5	2.108	-0.914	-0.879
H6	2.115	-0.916	0.868
C7	-2.169	-0.018	-0.002
H8	-2.749	0.896	-0.003
H9	-2.720	-0.949	-0.003
C10	-0.834	0.010	0.001
C11	1.307	0.886	0.000
H12	2.119	1.601	0.000
C13	0.008	1.201	0.001
H14	-0.394	2.205	0.002

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.0904	1.0904	1.5510	2.2106	2.2109	2.5547	3.5322	2.8301	1.5224	2.4044	3.4472	2.3956	3.4332
H2	1.0904		1.7511	2.2006	2.3678	2.9419	2.8945	3.9075	2.9138	2.1642	3.1645	4.1600	3.1474	4.1323
H3	1.0904	1.7511		2.1997	2.9449	2.3668	2.8971	3.9086	2.9203	2.1632	3.1592	4.1538	3.1423	4.1266
C4	1.5510	2.2006	2.1997		1.0936	1.0936	3.7477	4.5362	4.2674	2.4449	1.5045	2.2787	2.3612	3.4039
H5	2.2106	2.3678	2.9449	1.0936		1.7472	4.4564	5.2562	4.9065	3.2062	2.1573	2.6640	3.1076	4.0938
H6	2.2109	2.9419	2.3668	1.0936	1.7472		4.4627	5.2631	4.9129	3.2106	2.1579	2.6631	3.1108	4.0972
C7	2.5547	2.8945	2.8971	3.7477	4.4564	4.4627		1.0819	1.0820	1.3349	3.5914	4.5829	2.4940	2.8440
H8	3.5322	3.9075	3.9086	4.5362	5.2562	5.2631	1.0819		1.8445	2.1099	4.0560	4.9185	2.7732	2.6944
H9	2.8301	2.9138	2.9203	4.2674	4.9065	4.9129	1.0820	1.8445		2.1153	4.4253	5.4694	3.4726	3.9184
C10	1.5224	2.1642	2.1632	2.4449	3.2062	3.2106	1.3349	2.1099	2.1153		2.3138	3.3545	1.4586	2.2389
C11	2.4044	3.1645	3.1592	1.5045	2.1573	2.1579	3.5914	4.0560	4.4253	2.3138		1.0815	1.3372	2.1521
H12	3.4472	4.1600	4.1538	2.2787	2.6640	2.6631	4.5829	4.9185	5.4694	3.3545	1.0815		2.1489	2.5842
C13	2.3956	3.1474	3.1423	2.3612	3.1076	3.1108	2.4940	2.7732	3.4726	1.4586	1.3372	2.1489		1.0811
H14	3.4332	4.1323	4.1266	3.4039	4.0938	4.0972	2.8440	2.6944	3.9184	2.2389	2.1521	2.5842	1.0811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.263	C1	C4	H6	112.287
C1	C4	C11	103.784	C1	C10	C7	126.667
C1	C10	C13	106.933	H2	C1	H3	106.828
H2	C1	C4	111.658	H2	C1	C10	110.763
H3	C1	C4	111.581	H3	C1	C10	110.683
C4	C1	C10	105.400	C4	C11	H12	122.719
C4	C11	C13	112.253	H5	C4	H6	106.035
H5	C4	C11	111.280	H6	C4	C11	111.334
C7	C10	C13	126.399	H8	C7	H9	116.943
H8	C7	C10	121.266	H9	C7	C10	121.790
C10	C13	C11	111.630	C10	C13	H14	122.971
C11	C13	H14	125.399	H12	C11	C13	125.028

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.122
2	H	0.080
3	H	0.080
4	C	-0.077
5	H	0.072
6	H	0.072
7	C	-0.261
8	H	0.087
9	H	0.092
10	C	0.024
11	C	-0.155
12	H	0.117
13	C	-0.123
14	H	0.114

	x	y	z	Total
	0.839	-0.240	0.000	0.872
CHELPG
AIM
ESP

	x	y	z
x	15.233	0.081	0.002
y	0.081	9.874	0.001
z	0.002	0.001	6.991

<r²>	153.046
(<r²>)^1/2	12.371

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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