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	hartrees
Energy at 0K	-233.419712
Energy at 298.15K
HF Energy	-233.419712
Nuclear repulsion energy	217.631890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3244	3103	11.59
2	A	3236	3095	14.52
3	A	3212	3073	2.60
4	A	3158	3021	5.31
5	A	3127	2992	14.67
6	A	3087	2953	21.46
7	A	3079	2946	11.55
8	A	3051	2919	38.13
9	A	1738	1663	46.17
10	A	1678	1605	1.49
11	A	1498	1433	6.76
12	A	1466	1403	3.54
13	A	1462	1399	0.97
14	A	1382	1322	0.81
15	A	1343	1285	1.72
16	A	1286	1230	0.36
17	A	1279	1224	3.14
18	A	1254	1199	0.07
19	A	1181	1130	1.92
20	A	1127	1078	2.05
21	A	1037	992	3.82
22	A	1025	981	3.23
23	A	991	948	2.58
24	A	968	926	3.07
25	A	926	886	9.30
26	A	910	871	43.49
27	A	862	825	0.23
28	A	846	810	16.21
29	A	799	764	3.94
30	A	784	750	1.25
31	A	683	653	13.24
32	A	636	609	0.69
33	A	515	493	17.25
34	A	361	346	0.86
35	A	291	278	1.62
36	A	75i	72i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.096	-1.191	0.003
H2	-0.086	-1.817	-0.870
H3	-0.081	-1.808	0.883
C4	1.525	-0.603	-0.003
H5	2.095	-0.915	-0.880
H6	2.103	-0.918	0.868
C7	-2.159	-0.015	-0.002
H8	-2.735	0.901	-0.003
H9	-2.708	-0.947	-0.003
C10	-0.830	0.010	0.001
C11	1.304	0.882	0.000
H12	2.116	1.594	0.000
C13	0.012	1.201	0.002
H14	-0.387	2.205	0.003

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.0893	1.0893	1.5449	2.2030	2.2031	2.5428	3.5196	2.8144	1.5165	2.3990	3.4409	2.3932	3.4301
H2	1.0893		1.7527	2.1950	2.3600	2.9363	2.8806	3.8929	2.8955	2.1563	3.1578	4.1525	3.1427	4.1267
H3	1.0893	1.7527		2.1940	2.9398	2.3589	2.8836	3.8944	2.9031	2.1552	3.1516	4.1454	3.1368	4.1200
C4	1.5449	2.1950	2.1940		1.0921	1.0920	3.7301	4.5173	4.2466	2.4336	1.5018	2.2760	2.3545	3.3973
H5	2.2030	2.3600	2.9398	1.0921		1.7488	4.4357	5.2338	4.8825	3.1921	2.1518	2.6593	3.0972	4.0833
H6	2.2031	2.9363	2.3589	1.0920	1.7488		4.4428	5.2417	4.8898	3.1970	2.1524	2.6580	3.1007	4.0870
C7	2.5428	2.8806	2.8836	3.7301	4.4357	4.4428		1.0819	1.0818	1.3285	3.5766	4.5679	2.4881	2.8404
H8	3.5196	3.8929	3.8944	4.5173	5.2338	5.2417	1.0819		1.8479	2.1025	4.0384	4.9005	2.7632	2.6859
H9	2.8144	2.8955	2.9031	4.2466	4.8825	4.8898	1.0818	1.8479		2.1072	4.4088	5.4527	3.4658	3.9144
C10	1.5165	2.1563	2.1552	2.4336	3.1921	3.1970	1.3285	2.1025	2.1072		2.3054	3.3458	1.4590	2.2397
C11	2.3990	3.1578	3.1516	1.5018	2.1518	2.1524	3.5766	4.0384	4.4088	2.3054		1.0808	1.3303	2.1467
H12	3.4409	4.1525	4.1454	2.2760	2.6593	2.6580	4.5679	4.9005	5.4527	3.3458	1.0808		2.1408	2.5767
C13	2.3932	3.1427	3.1368	2.3545	3.0972	3.1007	2.4881	2.7632	3.4658	1.4590	1.3303	2.1408		1.0805
H14	3.4301	4.1267	4.1200	3.3973	4.0833	4.0870	2.8404	2.6859	3.9144	2.2397	2.1467	2.5767	1.0805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.179	C1	C4	H6	112.196
C1	C4	C11	103.884	C1	C10	C7	126.582
C1	C10	C13	107.077	H2	C1	H3	107.124
H2	C1	C4	111.706	H2	C1	C10	110.613
H3	C1	C4	111.627	H3	C1	C10	110.528
C4	C1	C10	105.299	C4	C11	H12	122.765
C4	C11	C13	112.337	H5	C4	H6	106.389
H5	C4	C11	111.130	H6	C4	C11	111.179
C7	C10	C13	126.341	H8	C7	H9	117.309
H8	C7	C10	121.108	H9	C7	C10	121.583
C10	C13	C11	111.402	C10	C13	H14	123.061
C11	C13	H14	125.537	H12	C11	C13	124.897

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

using model chemistry: wB97X-D/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	-0.445
2	H	0.232
3	H	0.233
4	C	-0.299
5	H	0.248
6	H	0.248
7	C	-1.180
8	H	0.335
9	H	0.307
10	C	1.007
11	C	-0.717
12	H	0.468
13	C	-0.817
14	H	0.381

	x	y	z	Total
	0.854	-0.258	-0.000	0.892
CHELPG
AIM
ESP

	x	y	z
x	15.180	0.038	0.003
y	0.038	10.024	0.001
z	0.003	0.001	7.567

<r²>	152.005
(<r²>)^1/2	12.329

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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