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	hartrees
Energy at 0K	-233.309305
Energy at 298.15K	-233.317561
Nuclear repulsion energy	217.025788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3260	3134	10.95
2	A	3235	3109	15.04
3	A	3208	3084	2.58
4	A	3163	3040	4.28
5	A	3123	3002	15.57
6	A	3078	2959	16.56
7	A	3078	2958	15.28
8	A	3047	2928	37.35
9	A	1733	1666	29.00
10	A	1677	1611	0.75
11	A	1461	1404	6.57
12	A	1435	1380	2.02
13	A	1431	1375	1.49
14	A	1367	1314	1.03
15	A	1328	1276	1.47
16	A	1268	1218	2.18
17	A	1257	1209	0.08
18	A	1228	1180	0.13
19	A	1154	1109	0.83
20	A	1103	1060	1.98
21	A	1028	988	3.75
22	A	1011	972	3.11
23	A	978	940	2.27
24	A	967	929	4.28
25	A	932	896	7.61
26	A	880	846	30.26
27	A	867	833	0.50
28	A	838	806	11.93
29	A	785	754	5.52
30	A	775	745	0.89
31	A	674	648	8.86
32	A	628	604	0.43
33	A	512	492	14.40
34	A	358	344	0.75
35	A	291	279	0.78
36	A	34	33	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.102	-1.187	0.003
H2	-0.081	-1.822	-0.875
H3	-0.076	-1.814	0.887
C4	1.528	-0.602	-0.002
H5	2.109	-0.917	-0.884
H6	2.117	-0.920	0.873
C7	-2.171	-0.019	-0.002
H8	-2.752	0.904	-0.003
H9	-2.723	-0.959	-0.003
C10	-0.832	0.009	0.001
C11	1.310	0.882	-0.000
H12	2.131	1.600	-0.000
C13	0.008	1.202	0.001
H14	-0.396	2.214	0.003

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.0986	1.0987	1.5415	2.2108	2.2111	2.5553	3.5379	2.8346	1.5171	2.3953	3.4470	2.3905	3.4373
H2	1.0986		1.7620	2.1996	2.3693	2.9492	2.8954	3.9153	2.9137	2.1643	3.1638	4.1672	3.1497	4.1429
H3	1.0987	1.7620		2.1985	2.9523	2.3680	2.8983	3.9165	2.9211	2.1631	3.1579	4.1604	3.1440	4.1363
C4	1.5415	2.1996	2.1985		1.1020	1.1020	3.7448	4.5376	4.2667	2.4376	1.4995	2.2828	2.3592	3.4107
H5	2.2108	2.3693	2.9523	1.1020		1.7575	4.4614	5.2655	4.9124	3.2076	2.1579	2.6680	3.1131	4.1070
H6	2.2111	2.9492	2.3680	1.1020	1.7575		4.4680	5.2727	4.9192	3.2121	2.1585	2.6671	3.1163	4.1103
C7	2.5553	2.8954	2.8983	3.7448	4.4614	4.4680		1.0905	1.0905	1.3396	3.5955	4.5960	2.4972	2.8528
H8	3.5379	3.9153	3.9165	4.5376	5.2655	5.2727	1.0905		1.8630	2.1189	4.0623	4.9323	2.7759	2.6965
H9	2.8346	2.9137	2.9211	4.2667	4.9124	4.9192	1.0905	1.8630		2.1253	4.4336	5.4873	3.4826	3.9356
C10	1.5171	2.1643	2.1631	2.4376	3.2076	3.2121	1.3396	2.1189	2.1253		2.3125	3.3623	1.4584	2.2479
C11	2.3953	3.1638	3.1579	1.4995	2.1579	2.1585	3.5955	4.0623	4.4336	2.3125		1.0906	1.3412	2.1646
H12	3.4470	4.1672	4.1604	2.2828	2.6680	2.6671	4.5960	4.9323	5.4873	3.3623	1.0906		2.1600	2.5999
C13	2.3905	3.1497	3.1440	2.3592	3.1131	3.1163	2.4972	2.7759	3.4826	1.4584	1.3412	2.1600		1.0898
H14	3.4373	4.1429	4.1363	3.4107	4.1070	4.1103	2.8528	2.6965	3.9356	2.2479	2.1646	2.5999	1.0898

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.439	C1	C4	H6	112.465
C1	C4	C11	103.928	C1	C10	C7	126.779
C1	C10	C13	106.897	H2	C1	H3	106.622
H2	C1	C4	111.752	H2	C1	C10	110.656
H3	C1	C4	111.649	H3	C1	C10	110.555
C4	C1	C10	105.678	C4	C11	H12	122.830
C4	C11	C13	112.183	H5	C4	H6	105.763
H5	C4	C11	111.170	H6	C4	C11	111.224
C7	C10	C13	126.324	H8	C7	H9	117.338
H8	C7	C10	121.020	H9	C7	C10	121.642
C10	C13	C11	111.313	C10	C13	H14	123.156
C11	C13	H14	125.532	H12	C11	C13	124.986

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

using model chemistry: B1B95/cc-pVDZ

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	0.023
2	H	0.046
3	H	0.047
4	C	-0.003
5	H	0.040
6	H	0.040
7	C	0.017
8	H	0.009
9	H	0.007
10	C	-0.200
11	C	-0.063
12	H	-0.011
13	C	0.068
14	H	-0.021

	x	y	z	Total
	0.808	-0.230	0.000	0.840
CHELPG
AIM
ESP

	x	y	z
x	14.358	-0.010	0.003
y	-0.010	9.137	0.002
z	0.003	0.002	5.343

<r²>	152.574
(<r²>)^1/2	12.352

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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