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	hartrees
Energy at 0K	-233.417722
Energy at 298.15K
HF Energy	-233.417722
Nuclear repulsion energy	217.633787

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3245	3102	11.57
2	A	3238	3095	15.27
3	A	3214	3072	2.59
4	A	3159	3020	5.61
5	A	3128	2991	16.73
6	A	3088	2952	21.98
7	A	3080	2945	12.76
8	A	3053	2918	38.77
9	A	1742	1665	41.43
10	A	1681	1607	0.88
11	A	1498	1432	6.12
12	A	1467	1403	3.25
13	A	1462	1398	1.13
14	A	1384	1323	0.93
15	A	1344	1285	1.87
16	A	1287	1230	0.18
17	A	1280	1224	3.12
18	A	1252	1197	0.12
19	A	1181	1129	1.51
20	A	1129	1080	1.97
21	A	1037	992	3.90
22	A	1026	980	3.37
23	A	993	949	2.86
24	A	969	926	2.86
25	A	927	886	9.19
26	A	910	870	42.89
27	A	862	824	0.25
28	A	847	810	14.89
29	A	800	765	4.34
30	A	784	750	1.22
31	A	683	653	12.89
32	A	636	608	0.61
33	A	516	493	16.21
34	A	361	345	0.86
35	A	291	278	1.25
36	A	72i	69i	0.01

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	2.104	-0.918	0.868
C7	-2.158	-0.015	-0.002
H8	-2.735	0.901	-0.003
H9	-2.708	-0.947	-0.003
C10	-0.831	0.010	0.001
C11	1.304	0.882	0.000
H12	2.117	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		1.0894	1.0894	1.5450	2.2032	2.2034	2.5424	3.5194	2.8140	1.5166	2.3991	3.4409	2.3933	3.4301
H2	1.0894		1.7525	2.1952	2.3605	2.9366	2.8802	3.8927	2.8950	2.1564	3.1580	4.1526	3.1429	4.1268
H3	1.0894	1.7525		2.1943	2.9401	2.3594	2.8833	3.8941	2.9026	2.1554	3.1519	4.1456	3.1370	4.1201
C4	1.5450	2.1952	2.1943		1.0922	1.0921	3.7298	4.5172	4.2463	2.4338	1.5018	2.2759	2.3544	3.3972
H5	2.2032	2.3605	2.9401	1.0922		1.7486	4.4357	5.2340	4.8825	3.1925	2.1520	2.6592	3.0974	4.0835
H6	2.2034	2.9366	2.3594	1.0921	1.7486		4.4427	5.2418	4.8897	3.1974	2.1526	2.6579	3.1008	4.0871
C7	2.5424	2.8802	2.8833	3.7298	4.4357	4.4427		1.0819	1.0818	1.3281	3.5762	4.5677	2.4880	2.8403
H8	3.5194	3.8927	3.8941	4.5172	5.2340	5.2418	1.0819		1.8478	2.1022	4.0383	4.9005	2.7633	2.6860
H9	2.8140	2.8950	2.9026	4.2463	4.8825	4.8897	1.0818	1.8478		2.1070	4.4085	5.4525	3.4657	3.9144
C10	1.5166	2.1564	2.1554	2.4338	3.1925	3.1974	1.3281	2.1022	2.1070		2.3054	3.3459	1.4590	2.2396
C11	2.3991	3.1580	3.1519	1.5018	2.1520	2.1526	3.5762	4.0383	4.4085	2.3054		1.0808	1.3301	2.1465
H12	3.4409	4.1526	4.1456	2.2759	2.6592	2.6579	4.5677	4.9005	5.4525	3.3459	1.0808		2.1407	2.5767
C13	2.3933	3.1429	3.1370	2.3544	3.0974	3.1008	2.4880	2.7633	3.4657	1.4590	1.3301	2.1407		1.0805
H14	3.4301	4.1268	4.1201	3.3972	4.0835	4.0871	2.8403	2.6860	3.9144	2.2396	2.1465	2.5767	1.0805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.188	C1	C4	H6	112.205
C1	C4	C11	103.879	C1	C10	C7	126.571
C1	C10	C13	107.071	H2	C1	H3	107.101
H2	C1	C4	111.715	H2	C1	C10	110.618
H3	C1	C4	111.636	H3	C1	C10	110.532
C4	C1	C10	105.296	C4	C11	H12	122.747
C4	C11	C13	112.343	H5	C4	H6	106.361
H5	C4	C11	111.138	H6	C4	C11	111.187
C7	C10	C13	126.358	H8	C7	H9	117.299
H8	C7	C10	121.113	H9	C7	C10	121.588
C10	C13	C11	111.408	C10	C13	H14	123.050
C11	C13	H14	125.541	H12	C11	C13	124.910

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

using model chemistry: wB97X-D/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	-0.139
2	H	0.096
3	H	0.096
4	C	-0.122
5	H	0.087
6	H	0.087
7	C	-0.336
8	H	0.109
9	H	0.107
10	C	0.077
11	C	-0.152
12	H	0.123
13	C	-0.155
14	H	0.123

	x	y	z	Total
	0.834	-0.236	0.000	0.866
CHELPG
AIM
ESP

	x	y	z
x	14.712	-0.011	0.004
y	-0.011	9.499	0.002
z	0.004	0.002	6.398

<r²>	151.901
(<r²>)^1/2	12.325

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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