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	hartrees
Energy at 0K	-233.149067
Energy at 298.15K	-233.157359
Nuclear repulsion energy	216.978445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3268	3108	13.17
2	A	3252	3092	18.74
3	A	3228	3070	3.18
4	A	3185	3029	6.36
5	A	3134	2981	19.60
6	A	3093	2941	20.35
7	A	3087	2935	14.91
8	A	3058	2908	40.18
9	A	1744	1658	25.57
10	A	1684	1602	0.40
11	A	1523	1448	3.79
12	A	1495	1422	1.32
13	A	1476	1404	0.92
14	A	1392	1324	1.00
15	A	1353	1287	2.33
16	A	1295	1231	0.77
17	A	1289	1225	1.52
18	A	1258	1196	0.22
19	A	1183	1125	0.52
20	A	1133	1077	1.73
21	A	1039	988	4.18
22	A	1037	986	3.48
23	A	985	936	2.46
24	A	977	929	2.27
25	A	937	891	7.50
26	A	886	843	42.22
27	A	870	827	0.49
28	A	856	814	14.13
29	A	799	760	8.83
30	A	782	744	0.86
31	A	682	649	10.37
32	A	633	602	0.38
33	A	517	492	13.94
34	A	357	339	0.74
35	A	293	279	0.67
36	A	48	46	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.249	-1.143	-0.359
H2	-0.046	-2.183	-0.089
H3	-0.502	-1.091	-1.427
C4	-1.443	-0.500	0.363
H5	-1.249	-0.631	1.431
H6	-2.428	-0.891	0.101
C7	2.090	-0.072	0.227
H8	2.530	0.859	0.376
H9	2.675	-0.920	0.349
C10	0.778	-0.093	-0.095
C11	-1.210	0.909	0.011
H12	-1.935	1.647	-0.027
C13	0.102	1.099	-0.200
H14	0.553	2.009	-0.393

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.0940	1.0980	1.5365	2.1136	2.2408	2.6382	3.5032	3.0170	1.4924	2.2959	3.2765	2.2742	3.2528
H2	1.0940		1.7857	2.2341	2.4835	2.7164	3.0191	4.0132	3.0313	2.2466	3.3058	4.2712	3.2868	4.2459
H3	1.0980	1.7857		2.1066	2.9896	2.4661	3.2387	4.0308	3.6435	2.1000	2.5637	3.3930	2.5816	3.4346
C4	1.5365	2.2341	2.1066		1.0941	1.0912	3.5615	4.1994	4.1399	2.3042	1.4708	2.2365	2.2932	3.2946
H5	2.1136	2.4835	2.9896	1.0941		1.7967	3.5928	4.1968	4.0806	2.5933	2.0952	2.7904	2.7344	3.6808
H6	2.2408	2.7164	2.4661	1.0912	1.7967		4.5929	5.2649	5.1089	3.3095	2.1756	2.5886	3.2323	4.1886
C7	2.6382	3.0191	3.2387	3.5615	3.5928	4.5929		1.0410	1.0377	1.3506	3.4492	4.3841	2.3464	2.6604
H8	3.5032	4.0132	4.0308	4.1994	4.1968	5.2649	1.0410		1.7857	2.0487	3.7578	4.5520	2.5072	2.4127
H9	3.0170	3.0313	3.6435	4.1399	4.0806	5.1089	1.0377	1.7857		2.1166	4.3074	5.2903	3.3167	3.6926
C10	1.4924	2.2466	2.1000	2.3042	2.5933	3.3095	1.3506	2.0487	2.1166		2.2287	3.2239	1.3742	2.1353
C11	2.2959	3.3058	2.5637	1.4708	2.0952	2.1756	3.4492	3.7578	4.3074	2.2287		1.0353	1.3418	2.1173
H12	3.2765	4.2712	3.3930	2.2365	2.7904	2.5886	4.3841	4.5520	5.2903	3.2239	1.0353		2.1165	2.5415
C13	2.2742	3.2868	2.5816	2.2932	2.7344	3.2323	2.3464	2.5072	3.3167	1.3742	1.3418	2.1165		1.0348
H14	3.2528	4.2459	3.4346	3.2946	3.6808	4.1886	2.6604	2.4127	3.6926	2.1353	2.1173	2.5415	1.0348

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	105.694	C1	C4	H6	115.990
C1	C4	C11	99.513	C1	C10	C7	136.174
C1	C10	C13	104.919	H2	C1	H3	109.105
H2	C1	C4	115.243	H2	C1	C10	119.804
H3	C1	C4	104.970	H3	C1	C10	107.346
C4	C1	C10	99.046	C4	C11	H12	125.457
C4	C11	C13	109.150	H5	C4	H6	110.603
H5	C4	C11	108.648	H6	C4	C11	115.445
C7	C10	C13	118.884	H8	C7	H9	118.418
H8	C7	C10	117.289	H9	C7	C10	124.284
C10	C13	C11	110.279	C10	C13	H14	124.235
C11	C13	H14	125.471	H12	C11	C13	125.346

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

using model chemistry: HSEh1PBE/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	-0.398
2	H	0.188
3	H	0.188
4	C	-0.371
5	H	0.179
6	H	0.179
7	C	-0.475
8	H	0.161
9	H	0.160
10	C	0.161
11	C	-0.168
12	H	0.165
13	C	-0.130
14	H	0.162

	x	y	z	Total
	-0.777	-0.209	0.000	0.804
CHELPG
AIM
ESP

	x	y	z
x	13.767	0.013	-0.000
y	0.013	8.607	0.000
z	-0.000	0.000	4.901

<r²>	152.408
(<r²>)^1/2	12.345

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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