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	hartrees
Energy at 0K	-233.095206
Energy at 298.15K	-233.103339
Nuclear repulsion energy	215.508075

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3130	13.98
2	A	3154	3109	21.12
3	A	3131	3087	3.89
4	A	3095	3051	6.89
5	A	3040	2996	19.47
6	A	3002	2959	20.66
7	A	2990	2947	15.02
8	A	2966	2923	40.79
9	A	1667	1643	20.51
10	A	1612	1589	0.67
11	A	1473	1452	3.91
12	A	1448	1428	1.00
13	A	1431	1410	0.86
14	A	1345	1326	0.95
15	A	1299	1281	2.37
16	A	1248	1230	0.02
17	A	1237	1220	1.86
18	A	1212	1195	0.19
19	A	1140	1124	0.42
20	A	1096	1081	1.66
21	A	1001	987	3.44
22	A	999	984	3.31
23	A	947	934	2.28
24	A	936	923	2.03
25	A	907	894	7.75
26	A	842	830	0.65
27	A	835	823	16.38
28	A	824	812	33.51
29	A	770	759	9.37
30	A	758	747	0.57
31	A	652	643	9.17
32	A	613	605	0.37
33	A	500	493	13.33
34	A	347	342	0.60
35	A	285	281	0.53
36	A	60	59	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	-0.000
H9	-2.745	-0.964	-0.000
C10	-0.837	0.010	0.000
C11	1.319	0.891	-0.000
H12	2.141	1.614	-0.000
C13	0.002	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		1.1038	1.1038	1.5571	2.2269	2.2269	2.5759	3.5645	2.8599	1.5302	2.4142	3.4695	2.4049	3.4550
H2	1.1038		1.7690	2.2157	2.3838	2.9670	2.9214	3.9459	2.9461	2.1819	3.1837	4.1901	3.1665	4.1624
H3	1.1038	1.7690		2.2155	2.9676	2.3836	2.9219	3.9461	2.9475	2.1817	3.1826	4.1888	3.1654	4.1612
C4	1.5571	2.2157	2.2155		1.1073	1.1073	3.7767	4.5758	4.3050	2.4587	1.5098	2.2940	2.3765	3.4327
H5	2.2269	2.3838	2.9676	1.1073		1.7653	4.4984	5.3095	4.9553	3.2334	2.1741	2.6849	3.1369	4.1362
H6	2.2269	2.9670	2.3836	1.1073	1.7653		4.4997	5.3110	4.9566	3.2344	2.1743	2.6847	3.1376	4.1370
C7	2.5759	2.9214	2.9219	3.7767	4.4984	4.4997		1.0948	1.0948	1.3508	3.6230	4.6271	2.5111	2.8614
H8	3.5645	3.9459	3.9461	4.5758	5.3095	5.3110	1.0948		1.8643	2.1353	4.0964	4.9703	2.7972	2.7111
H9	2.8599	2.9461	2.9475	4.3050	4.9553	4.9566	1.0948	1.8643		2.1422	4.4672	5.5243	3.5017	3.9489
C10	1.5302	2.1819	2.1817	2.4587	3.2334	3.2344	1.3508	2.1353	2.1422		2.3290	3.3825	1.4622	2.2517
C11	2.4142	3.1837	3.1826	1.5098	2.1741	2.1743	3.6230	4.0964	4.4672	2.3290		1.0946	1.3534	2.1805
H12	3.4695	4.1901	4.1888	2.2940	2.6849	2.6847	4.6271	4.9703	5.5243	3.3825	1.0946		2.1768	2.6221
C13	2.4049	3.1665	3.1654	2.3765	3.1369	3.1376	2.5111	2.7972	3.5017	1.4622	1.3534	2.1768		1.0944
H14	3.4550	4.1624	4.1612	3.4327	4.1362	4.1370	2.8614	2.7111	3.9489	2.2517	2.1805	2.6221	1.0944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.292	C1	C4	H6	112.296
C1	C4	C11	103.837	C1	C10	C7	126.676
C1	C10	C13	106.945	H2	C1	H3	106.508
H2	C1	C4	111.615	H2	C1	C10	110.824
H3	C1	C4	111.599	H3	C1	C10	110.808
C4	C1	C10	105.571	C4	C11	H12	122.690
C4	C11	C13	112.087	H5	C4	H6	105.715
H5	C4	C11	111.425	H6	C4	C11	111.438
C7	C10	C13	126.379	H8	C7	H9	116.742
H8	C7	C10	121.294	H9	C7	C10	121.964
C10	C13	C11	111.560	C10	C13	H14	122.817
C11	C13	H14	125.623	H12	C11	C13	125.223

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

using model chemistry: PBEPBE/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	14.133	0.049	0.000
y	0.049	8.986	0.000
z	0.000	0.000	4.990

<r²>	154.294
(<r²>)^1/2	12.422

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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