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	hartrees
Energy at 0K	-232.015216
Energy at 298.15K	-232.023575
Nuclear repulsion energy	216.386998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3261	3120	16.14
2	A	3258	3117	7.61
3	A	3234	3094	0.80
4	A	3174	3037	3.95
5	A	3149	3012	13.64
6	A	3103	2969	9.78
7	A	3102	2968	12.41
8	A	3070	2937	25.82
9	A	1727	1652	22.18
10	A	1662	1590	0.61
11	A	1537	1470	6.62
12	A	1513	1448	2.81
13	A	1499	1434	1.21
14	A	1389	1328	1.17
15	A	1340	1282	5.50
16	A	1311	1254	0.10
17	A	1284	1228	0.43
18	A	1261	1207	4.53
19	A	1220	1167	0.19
20	A	1154	1104	1.98
21	A	1039	994	4.96
22	A	1019	975	2.20
23	A	1002	958	5.52
24	A	964	923	1.99
25	A	920	880	57.72
26	A	915	875	7.73
27	A	855	818	12.42
28	A	852	815	1.02
29	A	798	764	11.91
30	A	796	761	2.11
31	A	685	655	16.44
32	A	638	610	0.55
33	A	512	490	20.10
34	A	363	347	0.40
35	A	289	276	1.47
36	A	59	56	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.097	-1.201	0.004
H2	-0.081	-1.822	-0.878
H3	-0.074	-1.810	0.896
C4	1.540	-0.607	-0.004
H5	2.100	-0.917	-0.893
H6	2.112	-0.921	0.876
C7	-2.173	-0.016	-0.003
H8	-2.756	0.898	-0.004
H9	-2.724	-0.950	-0.004
C10	-0.838	0.011	0.001
C11	1.312	0.891	0.000
H12	2.130	1.599	-0.000
C13	0.010	1.207	0.002
H14	-0.396	2.209	0.004

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.0927	1.0929	1.5610	2.2133	2.2135	2.5603	3.5417	2.8323	1.5316	2.4198	3.4604	2.4102	3.4463
H2	1.0927		1.7738	2.2062	2.3613	2.9488	2.8986	3.9133	2.9175	2.1695	3.1733	4.1661	3.1554	4.1383
H3	1.0929	1.7738		2.2049	2.9535	2.3597	2.9028	3.9153	2.9279	2.1682	3.1650	4.1565	3.1476	4.1294
C4	1.5610	2.2062	2.2049		1.0955	1.0954	3.7593	4.5514	4.2779	2.4574	1.5149	2.2827	2.3727	3.4171
H5	2.2133	2.3613	2.9535	1.0955		1.7688	4.4567	5.2596	4.9057	3.2088	2.1650	2.6691	3.1112	4.0996
H6	2.2135	2.9488	2.3597	1.0954	1.7688		4.4662	5.2700	4.9155	3.2153	2.1656	2.6674	3.1159	4.1045
C7	2.5603	2.8986	2.9028	3.7593	4.4567	4.4662		1.0842	1.0839	1.3347	3.6010	4.5961	2.5027	2.8483
H8	3.5417	3.9133	3.9153	4.5514	5.2596	5.2700	1.0842		1.8475	2.1122	4.0677	4.9360	2.7833	2.7001
H9	2.8323	2.9175	2.9279	4.2779	4.9057	4.9155	1.0839	1.8475		2.1166	4.4361	5.4826	3.4827	3.9245
C10	1.5316	2.1695	2.1682	2.4574	3.2088	3.2153	1.3347	2.1122	2.1166		2.3234	3.3663	1.4664	2.2422
C11	2.4198	3.1733	3.1650	1.5149	2.1650	2.1656	3.6010	4.0677	4.4361	2.3234		1.0816	1.3395	2.1574
H12	3.4604	4.1661	4.1565	2.2827	2.6691	2.6674	4.5961	4.9360	5.4826	3.3663	1.0816		2.1557	2.5988
C13	2.4102	3.1554	3.1476	2.3727	3.1112	3.1159	2.5027	2.7833	3.4827	1.4664	1.3395	2.1557		1.0814
H14	3.4463	4.1383	4.1294	3.4171	4.0996	4.1045	2.8483	2.7001	3.9245	2.2422	2.1574	2.5988	1.0814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	111.652	C1	C4	H6	111.671
C1	C4	C11	103.747	C1	C10	C7	126.436
C1	C10	C13	106.999	H2	C1	H3	108.509
H2	C1	C4	111.255	H2	C1	C10	110.404
H3	C1	C4	111.144	H3	C1	C10	110.288
C4	C1	C10	105.232	C4	C11	H12	122.190
C4	C11	C13	112.306	H5	C4	H6	107.666
H5	C4	C11	111.044	H6	C4	C11	111.101
C7	C10	C13	126.565	H8	C7	H9	116.892
H8	C7	C10	121.326	H9	C7	C10	121.781
C10	C13	C11	111.715	C10	C13	H14	122.582
C11	C13	H14	125.703	H12	C11	C13	125.504

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

using model chemistry: B1B95/3-21G

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	-0.456
2	H	0.235
3	H	0.235
4	C	-0.457
5	H	0.226
6	H	0.226
7	C	-0.438
8	H	0.196
9	H	0.195
10	C	-0.006
11	C	-0.195
12	H	0.207
13	C	-0.172
14	H	0.204

	x	y	z	Total
	0.694	-0.238	-0.000	0.733
CHELPG
AIM
ESP

	x	y	z
x	13.103	-0.049	0.005
y	-0.049	8.094	0.003
z	0.005	0.003	4.285

<r²>	153.080
(<r²>)^1/2	12.373

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

using model chemistry: B1B95/3-21G

States and conformations

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