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	hartrees
Energy at 0K	-233.095188
Energy at 298.15K	-233.103293
Nuclear repulsion energy	215.507034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3122	14.08
2	A	3154	3102	21.04
3	A	3131	3079	3.87
4	A	3094	3043	6.86
5	A	3039	2989	19.50
6	A	3001	2952	20.68
7	A	2989	2940	15.00
8	A	2965	2916	40.76
9	A	1667	1639	20.54
10	A	1611	1584	0.64
11	A	1472	1447	3.90
12	A	1447	1423	1.00
13	A	1430	1406	0.88
14	A	1345	1322	0.95
15	A	1300	1279	2.39
16	A	1247	1227	0.03
17	A	1237	1217	1.83
18	A	1213	1193	0.19
19	A	1141	1122	0.41
20	A	1096	1078	1.67
21	A	1001	985	3.49
22	A	998	981	3.33
23	A	947	931	2.28
24	A	936	921	2.00
25	A	906	891	7.69
26	A	842	828	0.64
27	A	834	820	19.09
28	A	823	809	31.13
29	A	770	757	8.98
30	A	758	746	0.57
31	A	652	642	9.19
32	A	613	603	0.38
33	A	499	491	13.38
34	A	345	339	0.61
35	A	285	280	0.53
36	A	48	47	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.105	-1.196	0.001
H2	-0.072	-1.833	-0.883
H3	-0.071	-1.831	0.886
C4	1.544	-0.601	-0.001
H5	2.130	-0.922	-0.884
H6	2.132	-0.922	0.882
C7	-2.188	-0.022	-0.000
H8	-2.778	0.900	-0.001
H9	-2.745	-0.964	-0.001
C10	-0.837	0.010	0.000
C11	1.319	0.891	0.000
H12	2.141	1.614	-0.000
C13	0.003	1.207	0.000
H14	-0.410	2.221	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.1039	1.1039	1.5572	2.2269	2.2269	2.5758	3.5645	2.8597	1.5301	2.4141	3.4694	2.4048	3.4550
H2	1.1039		1.7689	2.2156	2.3835	2.9667	2.9216	3.9462	2.9461	2.1821	3.1836	4.1900	3.1666	4.1626
H3	1.1039	1.7689		2.2154	2.9675	2.3833	2.9222	3.9464	2.9476	2.1819	3.1824	4.1886	3.1654	4.1613
C4	1.5572	2.2156	2.2154		1.1073	1.1073	3.7768	4.5760	4.3049	2.4589	1.5097	2.2939	2.3765	3.4327
H5	2.2269	2.3835	2.9675	1.1073		1.7654	4.4984	5.3097	4.9551	3.2335	2.1740	2.6848	3.1369	4.1362
H6	2.2269	2.9667	2.3833	1.1073	1.7654		4.4998	5.3112	4.9565	3.2345	2.1742	2.6846	3.1376	4.1370
C7	2.5758	2.9216	2.9222	3.7768	4.4984	4.4998		1.0948	1.0948	1.3508	3.6231	4.6272	2.5113	2.8618
H8	3.5645	3.9462	3.9464	4.5760	5.3097	5.3112	1.0948		1.8643	2.1354	4.0968	4.9707	2.7976	2.7117
H9	2.8597	2.9461	2.9476	4.3049	4.9551	4.9565	1.0948	1.8643		2.1421	4.4672	5.5243	3.5018	3.9492
C10	1.5301	2.1821	2.1819	2.4589	3.2335	3.2345	1.3508	2.1354	2.1421		2.3290	3.3825	1.4623	2.2518
C11	2.4141	3.1836	3.1824	1.5097	2.1740	2.1742	3.6231	4.0968	4.4672	2.3290		1.0946	1.3534	2.1805
H12	3.4694	4.1900	4.1886	2.2939	2.6848	2.6846	4.6272	4.9707	5.5243	3.3825	1.0946		2.1768	2.6220
C13	2.4048	3.1666	3.1654	2.3765	3.1369	3.1376	2.5113	2.7976	3.5018	1.4623	1.3534	2.1768		1.0944
H14	3.4550	4.1626	4.1613	3.4327	4.1362	4.1370	2.8618	2.7117	3.9492	2.2518	2.1805	2.6220	1.0944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.292	C1	C4	H6	112.296
C1	C4	C11	103.829	C1	C10	C7	126.672
C1	C10	C13	106.938	H2	C1	H3	106.495
H2	C1	C4	111.600	H2	C1	C10	110.842
H3	C1	C4	111.583	H3	C1	C10	110.825
C4	C1	C10	105.580	C4	C11	H12	122.687
C4	C11	C13	112.095	H5	C4	H6	105.724
H5	C4	C11	111.424	H6	C4	C11	111.437
C7	C10	C13	126.390	H8	C7	H9	116.741
H8	C7	C10	121.302	H9	C7	C10	121.957
C10	C13	C11	111.558	C10	C13	H14	122.821
C11	C13	H14	125.622	H12	C11	C13	125.218

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

using model chemistry: PBEPBEultrafine/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	-0.380
2	H	0.173
3	H	0.173
4	C	-0.346
5	H	0.165
6	H	0.165
7	C	-0.450
8	H	0.143
9	H	0.142
10	C	0.192
11	C	-0.141
12	H	0.139
13	C	-0.107
14	H	0.133

	x	y	z	Total
	0.775	-0.235	0.000	0.810
CHELPG
AIM
ESP

	x	y	z
x	14.132	0.049	0.001
y	0.049	8.986	0.000
z	0.001	0.000	4.990

<r²>	154.297
(<r²>)^1/2	12.422

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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