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	hartrees
Energy at 0K	-233.279661
Energy at 298.15K	-233.288099
Nuclear repulsion energy	216.079360

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3264	3126	19.24
2	A	3256	3118	21.06
3	A	3227	3091	3.30
4	A	3177	3042	6.58
5	A	3123	2991	24.70
6	A	3078	2947	22.54
7	A	3076	2946	15.46
8	A	3045	2916	41.38
9	A	1731	1658	25.62
10	A	1669	1598	0.25
11	A	1536	1471	6.19
12	A	1515	1451	2.23
13	A	1493	1430	1.23
14	A	1398	1339	1.08
15	A	1355	1298	3.66
16	A	1319	1264	0.08
17	A	1282	1228	3.54
18	A	1266	1212	0.34
19	A	1197	1146	0.28
20	A	1154	1105	1.93
21	A	1061	1016	5.56
22	A	1040	996	3.14
23	A	1004	962	5.00
24	A	981	939	2.09
25	A	933	894	8.30
26	A	925	886	58.76
27	A	869	832	0.72
28	A	867	830	9.42
29	A	809	775	15.07
30	A	798	764	0.75
31	A	686	657	13.27
32	A	643	616	0.45
33	A	528	505	17.58
34	A	367	352	0.50
35	A	302	289	0.90
36	A	75	72	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.100	-1.196	-0.000
H2	0.076	-1.825	0.880
H3	0.075	-1.824	-0.881
C4	-1.539	-0.605	0.000
H5	-2.116	-0.924	0.880
H6	-2.118	-0.925	-0.878
C7	2.181	-0.019	0.000
H8	2.769	0.894	0.000
H9	2.735	-0.953	0.000
C10	0.837	0.012	0.000
C11	-1.317	0.889	-0.000
H12	-2.137	1.600	-0.001
C13	-0.008	1.209	-0.000
H14	0.397	2.215	-0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.0960	1.0960	1.5558	2.2162	2.2164	2.5670	3.5501	2.8453	1.5291	2.4144	3.4590	2.4066	3.4467
H2	1.0960		1.7611	2.2071	2.3697	2.9511	2.9098	3.9270	2.9331	2.1744	3.1753	4.1714	3.1600	4.1468
H3	1.0960	1.7611		2.2070	2.9517	2.3699	2.9102	3.9272	2.9340	2.1743	3.1744	4.1702	3.1593	4.1460
C4	1.5558	2.2071	2.2070		1.0989	1.0989	3.7661	4.5620	4.2882	2.4555	1.5107	2.2842	2.3735	3.4202
H5	2.2162	2.3697	2.9517	1.0989		1.7573	4.4784	5.2864	4.9298	3.2206	2.1684	2.6734	3.1251	4.1159
H6	2.2164	2.9511	2.3699	1.0989	1.7573		4.4797	5.2879	4.9310	3.2217	2.1686	2.6729	3.1260	4.1168
C7	2.5670	2.9098	2.9102	3.7661	4.4784	4.4797		1.0861	1.0859	1.3439	3.6138	4.6110	2.5099	2.8586
H8	3.5501	3.9270	3.9272	4.5620	5.2864	5.2879	1.0861		1.8471	2.1239	4.0864	4.9566	2.7955	2.7155
H9	2.8453	2.9331	2.9340	4.2882	4.9298	4.9310	1.0859	1.8471		2.1285	4.4508	5.4997	3.4924	3.9369
C10	1.5291	2.1744	2.1743	2.4555	3.2206	3.2217	1.3439	2.1239	2.1285		2.3262	3.3715	1.4656	2.2464
C11	2.4144	3.1753	3.1744	1.5107	2.1684	2.1686	3.6138	4.0864	4.4508	2.3262		1.0848	1.3470	2.1663
H12	3.4590	4.1714	4.1702	2.2842	2.6734	2.6729	4.6110	4.9566	5.4997	3.3715	1.0848		2.1639	2.6069
C13	2.4066	3.1600	3.1593	2.3735	3.1251	3.1260	2.5099	2.7955	3.4924	1.4656	1.3470	2.1639		1.0843
H14	3.4467	4.1468	4.1460	3.4202	4.1159	4.1168	2.8586	2.7155	3.9369	2.2464	2.1663	2.6069	1.0843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.042	C1	C4	H6	112.058
C1	C4	C11	103.867	C1	C10	C7	126.513
C1	C10	C13	106.937	H2	C1	H3	106.919
H2	C1	C4	111.489	H2	C1	C10	110.768
H3	C1	C4	111.484	H3	C1	C10	110.763
C4	C1	C10	105.486	C4	C11	H12	122.454
C4	C11	C13	112.185	H5	C4	H6	106.174
H5	C4	C11	111.410	H6	C4	C11	111.426
C7	C10	C13	126.550	H8	C7	H9	116.524
H8	C7	C10	121.505	H9	C7	C10	121.971
C10	C13	C11	111.524	C10	C13	H14	122.822
C11	C13	H14	125.654	H12	C11	C13	125.361

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

using model chemistry: B3PW91/6-31G

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	-0.373
2	H	0.181
3	H	0.182
4	C	-0.365
5	H	0.173
6	H	0.173
7	C	-0.413
8	H	0.145
9	H	0.144
10	C	0.085
11	C	-0.168
12	H	0.160
13	C	-0.085
14	H	0.161

	x	y	z	Total
	-0.785	-0.258	-0.000	0.826
CHELPG
AIM
ESP

<r²>	153.580
(<r²>)^1/2	12.393

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

using model chemistry: B3PW91/6-31G

States and conformations

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