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	hartrees
Energy at 0K	-233.499342
Energy at 298.15K	-233.507648
HF Energy	-233.499342
Nuclear repulsion energy	216.867861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3219	3108	12.78
2	A	3207	3096	14.90
3	A	3184	3074	2.62
4	A	3140	3031	5.92
5	A	3089	2982	18.15
6	A	3057	2951	23.27
7	A	3041	2935	14.06
8	A	3022	2918	41.35
9	A	1697	1638	37.67
10	A	1644	1587	0.76
11	A	1501	1449	5.87
12	A	1477	1426	1.83
13	A	1459	1409	0.59
14	A	1373	1326	0.79
15	A	1330	1284	2.54
16	A	1285	1241	0.23
17	A	1261	1217	2.81
18	A	1247	1203	0.03
19	A	1173	1132	2.01
20	A	1128	1089	1.97
21	A	1033	997	3.28
22	A	1008	974	3.20
23	A	980	946	2.67
24	A	958	925	2.98
25	A	912	881	8.85
26	A	888	858	43.20
27	A	851	822	0.35
28	A	844	815	15.52
29	A	790	763	8.31
30	A	782	755	1.07
31	A	673	650	12.88
32	A	632	610	0.70
33	A	518	500	16.83
34	A	366	353	0.69
35	A	296	285	1.57
36	A	42	41	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.245	-1.144	-0.359
H2	-0.039	-2.182	-0.088
H3	-0.496	-1.095	-1.425
C4	-1.445	-0.502	0.362
H5	-1.252	-0.632	1.430
H6	-2.427	-0.895	0.099
C7	2.091	-0.070	0.227
H8	2.532	0.858	0.377
H9	2.673	-0.918	0.348
C10	0.779	-0.089	-0.095
C11	-1.213	0.908	0.011
H12	-1.937	1.643	-0.028
C13	0.099	1.099	-0.200
H14	0.547	2.009	-0.392

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.0923	1.0965	1.5395	2.1154	2.2427	2.6372	3.5020	3.0112	1.4944	2.2989	3.2773	2.2749	3.2512
H2	1.0923		1.7827	2.2365	2.4857	2.7192	3.0154	4.0082	3.0233	2.2471	3.3072	4.2707	3.2857	4.2425
H3	1.0965	1.7827		2.1085	2.9895	2.4683	3.2360	4.0288	3.6354	2.0998	2.5673	3.3954	2.5827	3.4338
C4	1.5395	2.2365	2.1085		1.0929	1.0896	3.5646	4.2029	4.1388	2.3076	1.4716	2.2351	2.2934	3.2921
H5	2.1154	2.4857	2.9895	1.0929		1.7939	3.5971	4.2010	4.0817	2.5971	2.0943	2.7874	2.7341	3.6780
H6	2.2427	2.7192	2.4683	1.0896	1.7939		4.5940	5.2666	5.1057	3.3113	2.1755	2.5878	3.2313	4.1848
C7	2.6372	3.0154	3.2360	3.5646	3.5971	4.5940		1.0388	1.0352	1.3507	3.4523	4.3851	2.3494	2.6633
H8	3.5020	4.0082	4.0288	4.2029	4.2010	5.2666	1.0388		1.7818	2.0473	3.7628	4.5558	2.5124	2.4204
H9	3.0112	3.0233	3.6354	4.1388	4.0817	5.1057	1.0352	1.7818		2.1140	4.3066	5.2873	3.3160	3.6928
C10	1.4944	2.2471	2.0998	2.3076	2.5971	3.3113	1.3507	2.0473	2.1140		2.2301	3.2225	1.3732	2.1317
C11	2.2989	3.3072	2.5673	1.4716	2.0943	2.1755	3.4523	3.7628	4.3066	2.2301		1.0328	1.3416	2.1138
H12	3.2773	4.2707	3.3954	2.2351	2.7874	2.5878	4.3851	4.5558	5.2873	3.2225	1.0328		2.1143	2.5368
C13	2.2749	3.2857	2.5827	2.2934	2.7341	3.2313	2.3494	2.5124	3.3160	1.3732	1.3416	2.1143		1.0323
H14	3.2512	4.2425	3.4338	3.2921	3.6780	4.1848	2.6633	2.4204	3.6928	2.1317	2.1138	2.5368	1.0323

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	105.693	C1	C4	H6	116.032
C1	C4	C11	99.515	C1	C10	C7	135.864
C1	C10	C13	104.916	H2	C1	H3	109.070
H2	C1	C4	115.325	H2	C1	C10	119.814
H3	C1	C4	104.991	H3	C1	C10	107.286
C4	C1	C10	99.026	C4	C11	H12	125.458
C4	C11	C13	109.138	H5	C4	H6	110.559
H5	C4	C11	108.602	H6	C4	C11	115.491
C7	C10	C13	119.194	H8	C7	H9	118.441
H8	C7	C10	117.318	H9	C7	C10	124.232
C10	C13	C11	110.456	C10	C13	H14	124.179
C11	C13	H14	125.350	H12	C11	C13	125.359

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

using model chemistry: B3LYP/TZVP

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	-0.281
2	H	0.140
3	H	0.140
4	C	-0.231
5	H	0.128
6	H	0.128
7	C	-0.214
8	H	0.101
9	H	0.102
10	C	-0.014
11	C	-0.117
12	H	0.123
13	C	-0.116
14	H	0.114

	x	y	z	Total
	-0.831	-0.270	0.000	0.874
CHELPG
AIM
ESP

	x	y	z
x	15.153	-0.053	0.000
y	-0.053	9.629	0.000
z	0.000	0.000	6.762

<r²>	153.307
(<r²>)^1/2	12.382

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

using model chemistry: B3LYP/TZVP

States and conformations

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