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	hartrees
Energy at 0K	-231.912580
Energy at 298.15K	-231.921206
Nuclear repulsion energy	218.085093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3355	3055	22.32
2	A	3352	3052	9.93
3	A	3325	3027	5.32
4	A	3279	2985	7.03
5	A	3225	2936	30.21
6	A	3193	2907	38.99
7	A	3179	2895	14.48
8	A	3161	2878	51.85
9	A	1848	1682	60.26
10	A	1783	1623	3.49
11	A	1624	1478	2.57
12	A	1595	1452	2.09
13	A	1572	1431	0.40
14	A	1485	1352	0.33
15	A	1456	1326	1.26
16	A	1399	1274	4.26
17	A	1375	1252	1.13
18	A	1354	1232	0.44
19	A	1271	1158	2.77
20	A	1211	1102	2.68
21	A	1138	1036	4.80
22	A	1092	994	5.00
23	A	1079	983	3.02
24	A	1021	929	2.50
25	A	1013	922	49.60
26	A	968	881	6.82
27	A	920	837	17.54
28	A	901	820	2.46
29	A	863	786	4.98
30	A	826	752	2.02
31	A	744	677	12.88
32	A	671	611	1.08
33	A	559	509	16.64
34	A	385	351	1.15
35	A	317	289	2.11
36	A	22	20	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.098	-1.193	0.038
H2	-0.106	-1.867	-0.783
H3	-0.044	-1.752	0.954
C4	1.524	-0.604	-0.036
H5	2.038	-0.894	-0.947
H6	2.148	-0.932	0.788
C7	-2.155	-0.015	-0.026
H8	-2.728	0.894	-0.040
H9	-2.704	-0.938	-0.040
C10	-0.835	0.007	0.007
C11	1.297	0.885	0.001
H12	2.105	1.592	-0.001
C13	0.016	1.203	0.021
H14	-0.379	2.200	0.037

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.0816	1.0824	1.5457	2.1969	2.1984	2.5429	3.5133	2.8141	1.5206	2.3997	3.4332	2.3981	3.4271
H2	1.0816		1.7424	2.1934	2.3601	2.9017	2.8642	3.8793	2.8576	2.1610	3.1867	4.1787	3.1762	4.1584
H3	1.0824	1.7424		2.1821	2.9477	2.3463	2.9039	3.8972	2.9538	2.1487	3.1082	4.0879	3.0998	4.0713
C4	1.5457	2.1934	2.1821		1.0851	1.0843	3.7260	4.5079	4.2414	2.4379	1.5060	2.2710	2.3545	3.3897
H5	2.1969	2.3601	2.9477	1.0851		1.7387	4.3819	5.1700	4.8281	3.1590	2.1471	2.6602	3.0697	4.0476
H6	2.1984	2.9017	2.3463	1.0843	1.7387		4.4738	5.2713	4.9217	3.2233	2.1548	2.6444	3.1133	4.0939
C7	2.5429	2.8642	2.9039	3.7260	4.3819	4.4738		1.0740	1.0741	1.3199	3.5672	4.5524	2.4894	2.8399
H8	3.5133	3.8793	3.8972	4.5079	5.1700	5.2713	1.0740		1.8316	2.0901	4.0249	4.8826	2.7615	2.6889
H9	2.8141	2.8576	2.9538	4.2414	4.8281	4.9217	1.0741	1.8316		2.0943	4.3966	5.4334	3.4619	3.9064
C10	1.5206	2.1610	2.1487	2.4379	3.1590	3.2233	1.3199	2.0901	2.0943		2.3061	3.3400	1.4683	2.2406
C11	2.3997	3.1867	3.1082	1.5060	2.1471	2.1548	3.5672	4.0249	4.3966	2.3061		1.0734	1.3204	2.1310
H12	3.4332	4.1787	4.0879	2.2710	2.6602	2.6444	4.5524	4.8826	5.4334	3.3400	1.0734		2.1248	2.5574
C13	2.3981	3.1762	3.0998	2.3545	3.0697	3.1133	2.4894	2.7615	3.4619	1.4683	1.3204	2.1248		1.0726
H14	3.4271	4.1584	4.0713	3.3897	4.0476	4.0939	2.8399	2.6889	3.9064	2.2406	2.1310	2.5574	1.0726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.062	C1	C4	H6	112.235
C1	C4	C11	103.683	C1	C10	C7	126.924
C1	C10	C13	106.691	H2	C1	H3	107.251
H2	C1	C4	111.991	H2	C1	C10	111.169
H3	C1	C4	111.029	H3	C1	C10	110.127
C4	C1	C10	105.320	C4	C11	H12	122.503
C4	C11	C13	112.660	H5	C4	H6	106.547
H5	C4	C11	110.878	H6	C4	C11	111.546
C7	C10	C13	126.384	H8	C7	H9	117.003
H8	C7	C10	121.298	H9	C7	C10	121.699
C10	C13	C11	111.461	C10	C13	H14	122.973
C11	C13	H14	125.564	H12	C11	C13	124.834

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

using model chemistry: HF/aug-cc-pVTZ

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	-0.464
2	H	0.218
3	H	0.236
4	C	-0.263
5	H	0.273
6	H	0.274
7	C	-1.321
8	H	0.412
9	H	0.294
10	C	1.182
11	C	-0.835
12	H	0.478
13	C	-0.878
14	H	0.394

	x	y	z	Total
	0.895	-0.229	-0.003	0.923
CHELPG
AIM
ESP

	x	y	z
x	14.984	-0.033	0.035
y	-0.033	9.430	0.015
z	0.035	0.015	7.392

<r²>	151.804
(<r²>)^1/2	12.321

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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