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	hartrees
Energy at 0K	-231.875410
Energy at 298.15K	-231.883819
HF Energy	-231.875410
Nuclear repulsion energy	216.236288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3262	3142	16.99
2	A	3260	3140	4.58
3	A	3235	3116	0.62
4	A	3177	3060	3.57
5	A	3152	3036	12.28
6	A	3104	2990	9.96
7	A	3104	2990	11.32
8	A	3071	2958	25.39
9	A	1731	1668	23.60
10	A	1664	1603	0.50
11	A	1540	1484	7.21
12	A	1517	1461	3.16
13	A	1503	1448	1.51
14	A	1393	1342	1.30
15	A	1347	1297	6.27
16	A	1317	1269	0.06
17	A	1289	1242	0.45
18	A	1268	1221	4.76
19	A	1227	1182	0.16
20	A	1157	1115	2.06
21	A	1045	1007	5.22
22	A	1027	989	2.53
23	A	1002	965	5.70
24	A	972	936	1.91
25	A	924	890	61.14
26	A	918	884	8.20
27	A	858	827	3.83
28	A	858	827	8.62
29	A	805	775	0.96
30	A	801	772	13.60
31	A	687	662	17.73
32	A	645	622	0.61
33	A	516	497	21.03
34	A	368	355	0.41
35	A	292	281	1.55
36	A	67	65	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.241	-1.147	-0.361
H2	-0.032	-2.185	-0.090
H3	-0.494	-1.094	-1.429
C4	-1.445	-0.507	0.364
H5	-1.248	-0.636	1.432
H6	-2.426	-0.903	0.100
C7	2.094	-0.067	0.228
H8	2.536	0.862	0.380
H9	2.677	-0.916	0.347
C10	0.783	-0.087	-0.094
C11	-1.219	0.908	0.011
H12	-1.947	1.640	-0.028
C13	0.094	1.102	-0.201
H14	0.539	2.014	-0.394

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.0930	1.0987	1.5443	2.1193	2.2465	2.6396	3.5072	3.0123	1.4977	2.3061	3.2848	2.2797	3.2561
H2	1.0930		1.7875	2.2406	2.4892	2.7227	3.0173	4.0125	3.0232	2.2503	3.3146	4.2784	3.2913	4.2484
H3	1.0987	1.7875		2.1131	2.9946	2.4720	3.2399	4.0348	3.6388	2.1038	2.5714	3.3993	2.5846	3.4351
C4	1.5443	2.2406	2.1131		1.0945	1.0904	3.5697	4.2105	4.1432	2.3130	1.4757	2.2395	2.2973	3.2966
H5	2.1193	2.4892	2.9946	1.0945		1.7983	3.5987	4.2046	4.0829	2.5994	2.0991	2.7936	2.7372	3.6820
H6	2.2465	2.7227	2.4720	1.0904	1.7983		4.5993	5.2748	5.1099	3.3169	2.1789	2.5915	3.2351	4.1892
C7	2.6396	3.0173	3.2399	3.5697	3.5987	4.5993		1.0407	1.0365	1.3509	3.4608	4.3952	2.3564	2.6719
H8	3.5072	4.0125	4.0348	4.2105	4.2046	5.2748	1.0407		1.7846	2.0496	3.7734	4.5687	2.5214	2.4317
H9	3.0123	3.0232	3.6388	4.1432	4.0829	5.1099	1.0365	1.7846		2.1149	4.3154	5.2976	3.3237	3.7025
C10	1.4977	2.2503	2.1038	2.3130	2.5994	3.3169	1.3509	2.0496	2.1149		2.2377	3.2311	1.3782	2.1363
C11	2.3061	3.3146	2.5714	1.4757	2.0991	2.1789	3.4608	3.7734	4.3154	2.2377		1.0334	1.3442	2.1161
H12	3.2848	4.2784	3.3993	2.2395	2.7936	2.5915	4.3952	4.5687	5.2976	3.2311	1.0334		2.1183	2.5409
C13	2.2797	3.2913	2.5846	2.2973	2.7372	3.2351	2.3564	2.5214	3.3237	1.3782	1.3442	2.1183		1.0329
H14	3.2561	4.2484	3.4351	3.2966	3.6820	4.1892	2.6719	2.4317	3.7025	2.1363	2.1161	2.5409	1.0329

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	105.595	C1	C4	H6	115.936
C1	C4	C11	99.542	C1	C10	C7	135.771
C1	C10	C13	104.797	H2	C1	H3	109.290
H2	C1	C4	115.269	H2	C1	C10	119.783
H3	C1	C4	104.915	H3	C1	C10	107.244
C4	C1	C10	98.979	C4	C11	H12	125.458
C4	C11	C13	109.025	H5	C4	H6	110.783
H5	C4	C11	108.601	H6	C4	C11	115.411
C7	C10	C13	119.409	H8	C7	H9	118.432
H8	C7	C10	117.376	H9	C7	C10	124.183
C10	C13	C11	110.562	C10	C13	H14	124.132
C11	C13	H14	125.291	H12	C11	C13	125.474

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

using model chemistry: HSEh1PBE/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
1	C	-0.473
2	H	0.241
3	H	0.241
4	C	-0.472
5	H	0.232
6	H	0.232
7	C	-0.459
8	H	0.203
9	H	0.203
10	C	0.008
11	C	-0.199
12	H	0.214
13	C	-0.185
14	H	0.212

	x	y	z	Total
	-0.712	-0.240	-0.001	0.751
CHELPG
AIM
ESP

	x	y	z
x	13.144	0.049	0.000
y	0.049	8.059	-0.000
z	0.000	-0.000	4.282

<r²>	153.306
(<r²>)^1/2	12.382

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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