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	hartrees
Energy at 0K	-233.286941
Energy at 298.15K	-233.295089
HF Energy	-233.286941
Nuclear repulsion energy	214.742474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3127	19.12
2	A	3135	3110	26.88
3	A	3113	3087	6.03
4	A	3079	3054	9.79
5	A	3013	2989	29.14
6	A	2982	2958	27.14
7	A	2961	2937	19.97
8	A	2946	2922	49.21
9	A	1651	1637	17.57
10	A	1597	1584	0.90
11	A	1486	1474	1.77
12	A	1464	1452	0.31
13	A	1440	1428	0.43
14	A	1347	1336	0.83
15	A	1298	1287	1.99
16	A	1257	1247	0.39
17	A	1230	1220	1.44
18	A	1217	1208	0.15
19	A	1143	1134	0.44
20	A	1103	1094	1.30
21	A	1009	1001	2.81
22	A	983	975	2.56
23	A	941	934	1.71
24	A	939	931	1.86
25	A	888	881	6.23
26	A	839	832	20.51
27	A	828	821	22.16
28	A	826	819	0.98
29	A	773	767	8.56
30	A	756	750	0.55
31	A	655	649	7.42
32	A	611	606	0.34
33	A	503	499	10.52
34	A	350	347	0.67
35	A	289	287	0.35
36	A	67	66	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.105	-1.204	0.006
H2	-0.074	-1.846	-0.874
H3	-0.065	-1.831	0.895
C4	1.557	-0.604	-0.004
H5	2.138	-0.923	-0.888
H6	2.147	-0.921	0.878
C7	-2.198	-0.022	-0.003
H8	-2.792	0.898	-0.002
H9	-2.758	-0.962	-0.014
C10	-0.846	0.009	-0.000
C11	1.322	0.898	-0.003
H12	2.143	1.621	-0.005
C13	0.004	1.212	0.004
H14	-0.408	2.225	0.011

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.1044	1.1007	1.5712	2.2382	2.2380	2.5892	3.5787	2.8729	1.5412	2.4284	3.4829	2.4180	3.4668
H2	1.1044		1.7688	2.2268	2.3962	2.9758	2.9332	3.9597	2.9540	2.1916	3.1994	4.2057	3.1831	4.1798
H3	1.1007	1.7688		2.2237	2.9755	2.3916	2.9377	3.9601	2.9714	2.1898	3.1898	4.1950	3.1713	4.1648
C4	1.5712	2.2268	2.2237		1.1041	1.1075	3.8009	4.6012	4.3298	2.4804	1.5204	2.3007	2.3901	3.4450
H5	2.2382	2.3962	2.9755	1.1041		1.7661	4.5165	5.3291	4.9729	3.2495	2.1827	2.6925	3.1477	4.1474
H6	2.2380	2.9758	2.3916	1.1075	1.7661		4.5241	5.3358	4.9850	3.2546	2.1829	2.6908	3.1473	4.1444
C7	2.5892	2.9332	2.9377	3.8009	4.5165	4.5241		1.0941	1.0942	1.3530	3.6387	4.6420	2.5248	2.8727
H8	3.5787	3.9597	3.9601	4.6012	5.3291	5.3358	1.0941		1.8602	2.1391	4.1138	4.9876	2.8135	2.7281
H9	2.8729	2.9540	2.9714	4.3298	4.9729	4.9850	1.0942	1.8602		2.1443	4.4837	5.5398	3.5150	3.9595
C10	1.5412	2.1916	2.1898	2.4804	3.2495	3.2546	1.3530	2.1391	2.1443		2.3430	3.3959	1.4731	2.2586
C11	2.4284	3.1994	3.1898	1.5204	2.1827	2.1829	3.6387	4.1138	4.4837	2.3430		1.0940	1.3549	2.1806
H12	3.4829	4.2057	4.1950	2.3007	2.6925	2.6908	4.6420	4.9876	5.5398	3.3959	1.0940		2.1778	2.6221
C13	2.4180	3.1831	3.1713	2.3901	3.1477	3.1473	2.5248	2.8135	3.5150	1.4731	1.3549	2.1778		1.0934
H14	3.4668	4.1798	4.1648	3.4450	4.1474	4.1444	2.8727	2.7281	3.9595	2.2586	2.1806	2.6221	1.0934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.397	C1	C4	H6	112.170
C1	C4	C11	103.521	C1	C10	C7	126.796
C1	C10	C13	106.655	H2	C1	H3	106.671
H2	C1	C4	111.474	H2	C1	C10	110.783
H3	C1	C4	111.452	H3	C1	C10	110.867
C4	C1	C10	105.672	C4	C11	H12	122.449
C4	C11	C13	112.325	H5	C4	H6	105.985
H5	C4	C11	111.557	H6	C4	C11	111.363
C7	C10	C13	126.548	H8	C7	H9	116.445
H8	C7	C10	121.522	H9	C7	C10	122.031
C10	C13	C11	111.822	C10	C13	H14	122.602
C11	C13	H14	125.576	H12	C11	C13	125.226

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

using model chemistry: BLYP/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	-0.324
2	H	0.140
3	H	0.140
4	C	-0.280
5	H	0.133
6	H	0.132
7	C	-0.404
8	H	0.114
9	H	0.113
10	C	0.229
11	C	-0.105
12	H	0.104
13	C	-0.089
14	H	0.098

	x	y	z	Total
	0.749	-0.201	0.000	0.775
CHELPG
AIM
ESP

	x	y	z
x	14.178	0.069	0.003
y	0.069	9.008	0.001
z	0.003	0.001	4.978

<r²>	155.480
(<r²>)^1/2	12.469

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

using model chemistry: BLYP/6-31G*

States and conformations

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