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	hartrees
Energy at 0K	-231.070722
Energy at 298.15K	-231.079025
HF Energy	-230.537785
Nuclear repulsion energy	214.425193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3247	3099	13.37
2	A	3240	3093	12.95
3	A	3211	3064	2.19
4	A	3165	3021	5.83
5	A	3164	3020	20.14
6	A	3131	2988	7.69
7	A	3114	2973	15.33
8	A	3093	2953	22.28
9	A	1692	1615	5.93
10	A	1619	1545	0.06
11	A	1586	1514	2.56
12	A	1569	1498	1.08
13	A	1523	1454	0.34
14	A	1401	1337	0.80
15	A	1360	1298	3.23
16	A	1326	1266	0.97
17	A	1306	1246	0.20
18	A	1261	1204	2.49
19	A	1235	1179	0.39
20	A	1172	1118	1.25
21	A	1070	1021	2.70
22	A	1003	957	1.14
23	A	950	907	1.34
24	A	945	902	0.86
25	A	899	858	43.48
26	A	891	851	3.94
27	A	873	833	9.91
28	A	835	797	0.36
29	A	794	757	12.14
30	A	793	757	6.67
31	A	678	647	21.05
32	A	633	604	0.23
33	A	508	485	14.11
34	A	368	352	0.20
35	A	279	266	1.23
36	A	47	44	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.094	-1.216	0.001
H2	-0.077	-1.831	-0.889
H3	-0.076	-1.830	0.891
C4	1.556	-0.615	-0.000
H5	2.116	-0.930	-0.888
H6	2.118	-0.930	0.887
C7	-2.192	-0.016	-0.000
H8	-2.783	0.898	-0.001
H9	-2.746	-0.951	-0.001
C10	-0.847	0.013	0.000
C11	1.325	0.901	-0.000
H12	2.148	1.609	-0.000
C13	0.012	1.222	0.000
H14	-0.390	2.231	0.001

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.0946	1.0946	1.5805	2.2275	2.2275	2.5826	3.5700	2.8526	1.5485	2.4494	3.4924	2.4401	3.4812
H2	1.0946		1.7792	2.2214	2.3717	2.9633	2.9257	3.9440	2.9473	2.1875	3.1974	4.1920	3.1818	4.1703
H3	1.0946	1.7792		2.2213	2.9638	2.3715	2.9263	3.9443	2.9486	2.1874	3.1965	4.1909	3.1809	4.1692
C4	1.5805	2.2214	2.2213		1.0961	1.0961	3.7958	4.5947	4.3150	2.4838	1.5339	2.3013	2.4000	3.4479
H5	2.2275	2.3717	2.9638	1.0961		1.7749	4.4933	5.3036	4.9429	3.2344	2.1835	2.6896	3.1384	4.1307
H6	2.2275	2.9633	2.3715	1.0961	1.7749		4.4944	5.3048	4.9441	3.2351	2.1835	2.6894	3.1388	4.1311
C7	2.5826	2.9257	2.9263	3.7958	4.4933	4.4944		1.0873	1.0870	1.3455	3.6350	4.6337	2.5282	2.8800
H8	3.5700	3.9440	3.9443	4.5947	5.3036	5.3048	1.0873		1.8488	2.1280	4.1078	4.9810	2.8135	2.7390
H9	2.8526	2.9473	2.9486	4.3150	4.9429	4.9441	1.0870	1.8488		2.1297	4.4727	5.5224	3.5115	3.9591
C10	1.5485	2.1875	2.1874	2.4838	3.2344	3.2351	1.3455	2.1280	2.1297		2.3468	3.3930	1.4833	2.2643
C11	2.4494	3.1974	3.1965	1.5339	2.1835	2.1835	3.6350	4.1078	4.4727	2.3468		1.0847	1.3518	2.1703
H12	3.4924	4.1920	4.1909	2.3013	2.6896	2.6894	4.6337	4.9810	5.5224	3.3930	1.0847		2.1700	2.6126
C13	2.4401	3.1818	3.1809	2.4000	3.1384	3.1388	2.5282	2.8135	3.5115	1.4833	1.3518	2.1700		1.0858
H14	3.4812	4.1703	4.1692	3.4479	4.1307	4.1311	2.8800	2.7390	3.9591	2.2643	2.1703	2.6126	1.0858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	111.365	C1	C4	H6	111.365
C1	C4	C11	103.704	C1	C10	C7	126.211
C1	C10	C13	107.168	H2	C1	H3	108.732
H2	C1	C4	110.979	H2	C1	C10	110.535
H3	C1	C4	110.970	H3	C1	C10	110.526
C4	C1	C10	105.081	C4	C11	H12	122.062
C4	C11	C13	112.394	H5	C4	H6	108.117
H5	C4	C11	111.149	H6	C4	C11	111.150
C7	C10	C13	126.620	H8	C7	H9	116.486
H8	C7	C10	121.660	H9	C7	C10	121.853
C10	C13	C11	111.653	C10	C13	H14	122.863
C11	C13	H14	125.485	H12	C11	C13	125.544

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

using model chemistry: MP2/3-21G

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	ESP
1	C	-0.414	-0.144
2	H	0.209	0.071
3	H	0.209	0.071
4	C	-0.411	-0.084
5	H	0.201	0.061
6	H	0.201	0.061
7	C	-0.389	-0.613
8	H	0.177	0.216
9	H	0.176	0.201
10	C	0.005	0.286
11	C	-0.167	-0.080
12	H	0.189	0.111
13	C	-0.177	-0.338
14	H	0.192	0.180

	x	y	z
x	11.890	-0.006	0.001
y	-0.006	7.941	0.000
z	0.001	0.000	4.222

<r²>	156.173
(<r²>)^1/2	12.497

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

using model chemistry: MP2/3-21G

States and conformations

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