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	hartrees
Energy at 0K	-233.331664
Energy at 298.15K	-233.339945
Nuclear repulsion energy	216.670482

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3252	3111	15.11
2	A	3235	3095	20.59
3	A	3212	3073	4.61
4	A	3171	3034	7.38
5	A	3119	2984	21.47
6	A	3079	2946	21.13
7	A	3071	2938	15.85
8	A	3044	2913	42.21
9	A	1729	1654	24.64
10	A	1672	1599	0.48
11	A	1520	1454	3.56
12	A	1493	1428	1.20
13	A	1474	1410	0.79
14	A	1386	1326	0.90
15	A	1346	1288	2.35
16	A	1291	1235	0.30
17	A	1281	1226	1.98
18	A	1254	1200	0.23
19	A	1180	1129	0.49
20	A	1131	1082	1.69
21	A	1035	990	4.02
22	A	1029	984	3.37
23	A	979	937	2.35
24	A	972	929	2.07
25	A	930	890	7.46
26	A	880	842	41.48
27	A	863	826	0.52
28	A	853	816	14.25
29	A	796	761	9.34
30	A	778	744	0.80
31	A	678	648	10.22
32	A	630	602	0.39
33	A	515	493	13.90
34	A	357	341	0.70
35	A	293	280	0.64
36	A	54	52	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.102	-1.192	0.003
H2	-0.076	-1.826	-0.872
H3	-0.072	-1.817	0.885
C4	1.535	-0.601	-0.003
H5	2.112	-0.917	-0.883
H6	2.120	-0.920	0.871
C7	-2.174	-0.020	-0.002
H8	-2.760	0.896	-0.003
H9	-2.729	-0.955	-0.003
C10	-0.835	0.010	0.001
C11	1.311	0.887	0.000
H12	2.128	1.603	-0.000
C13	0.007	1.204	0.001
H14	-0.399	2.212	0.003

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.0956	1.0957	1.5499	2.2135	2.2136	2.5607	3.5430	2.8409	1.5236	2.4041	3.4514	2.3972	3.4399
H2	1.0956		1.7577	2.2032	2.3697	2.9472	2.9022	3.9205	2.9241	2.1697	3.1692	4.1685	3.1543	4.1439
H3	1.0957	1.7577		2.2022	2.9505	2.3684	2.9053	3.9218	2.9315	2.1687	3.1632	4.1617	3.1486	4.1375
C4	1.5499	2.2032	2.2022		1.0989	1.0988	3.7551	4.5492	4.2787	2.4476	1.5048	2.2822	2.3654	3.4136
H5	2.2135	2.3697	2.9505	1.0989		1.7543	4.4674	5.2730	4.9204	3.2132	2.1625	2.6701	3.1167	4.1084
H6	2.2136	2.9472	2.3684	1.0988	1.7543		4.4741	5.2804	4.9273	3.2178	2.1630	2.6690	3.1200	4.1118
C7	2.5607	2.9022	2.9053	3.7551	4.4674	4.4741		1.0871	1.0870	1.3401	3.6011	4.5984	2.5007	2.8517
H8	3.5430	3.9205	3.9218	4.5492	5.2730	5.2804	1.0871		1.8511	2.1198	4.0711	4.9395	2.7840	2.7034
H9	2.8409	2.9241	2.9315	4.2787	4.9204	4.9273	1.0870	1.8511		2.1255	4.4394	5.4892	3.4844	3.9313
C10	1.5236	2.1697	2.1687	2.4476	3.2132	3.2178	1.3401	2.1198	2.1255		2.3177	3.3640	1.4605	2.2446
C11	2.4041	3.1692	3.1632	1.5048	2.1625	2.1630	3.6011	4.0711	4.4394	2.3177		1.0867	1.3422	2.1628
H12	3.4514	4.1685	4.1617	2.2822	2.6701	2.6690	4.5984	4.9395	5.4892	3.3640	1.0867		2.1589	2.5993
C13	2.3972	3.1543	3.1486	2.3654	3.1167	3.1200	2.5007	2.7840	3.4844	1.4605	1.3422	2.1589		1.0864
H14	3.4399	4.1439	4.1375	3.4136	4.1084	4.1118	2.8517	2.7034	3.9313	2.2446	2.1628	2.5993	1.0864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.243	C1	C4	H6	112.263
C1	C4	C11	103.805	C1	C10	C7	126.692
C1	C10	C13	106.878	H2	C1	H3	106.671
H2	C1	C4	111.625	H2	C1	C10	110.809
H3	C1	C4	111.531	H3	C1	C10	110.719
C4	C1	C10	105.561	C4	C11	H12	122.623
C4	C11	C13	112.246	H5	C4	H6	105.921
H5	C4	C11	111.355	H6	C4	C11	111.405
C7	C10	C13	126.431	H8	C7	H9	116.729
H8	C7	C10	121.353	H9	C7	C10	121.918
C10	C13	C11	111.510	C10	C13	H14	122.927
C11	C13	H14	125.563	H12	C11	C13	125.131

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	ESP
1	C	-0.395	-0.137
2	H	0.185	0.068
3	H	0.185	0.068
4	C	-0.366	-0.108
5	H	0.177	0.064
6	H	0.177	0.064
7	C	-0.477	-0.684
8	H	0.159	0.224
9	H	0.158	0.209
10	C	0.170	0.357
11	C	-0.165	-0.043
12	H	0.162	0.097
13	C	-0.129	-0.354
14	H	0.159	0.174

	x	y	z	Total
	0.774	-0.213	0.000	0.802
CHELPG
AIM
ESP	0.773	-0.210	0.001	0.801

<r²>	152.750
(<r²>)^1/2	12.359

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)