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	hartrees
Energy at 0K	-233.389546
Energy at 298.15K	-233.397873
Nuclear repulsion energy	216.781184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3264	3128	11.44
2	A	3240	3105	13.80
3	A	3215	3081	2.70
4	A	3170	3037	5.23
5	A	3129	2999	14.59
6	A	3085	2957	21.95
7	A	3083	2954	11.99
8	A	3052	2925	39.28
9	A	1723	1651	42.65
10	A	1665	1595	1.08
11	A	1485	1423	7.30
12	A	1458	1397	2.82
13	A	1447	1387	1.07
14	A	1372	1315	0.92
15	A	1330	1275	1.77
16	A	1271	1218	2.94
17	A	1264	1211	0.11
18	A	1238	1186	0.03
19	A	1160	1112	2.01
20	A	1112	1065	1.93
21	A	1027	985	3.97
22	A	1020	978	3.94
23	A	967	927	2.74
24	A	967	927	4.11
25	A	930	891	9.09
26	A	893	855	41.25
27	A	867	831	0.44
28	A	842	807	15.20
29	A	789	756	6.72
30	A	782	749	1.15
31	A	672	644	12.92
32	A	633	607	0.74
33	A	516	494	17.43
34	A	361	346	0.82
35	A	296	284	1.81
36	A	49	47	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.102	-1.190	0.001
H2	-0.079	-1.819	-0.879
H3	-0.078	-1.817	0.882
C4	1.532	-0.603	-0.001
H5	2.112	-0.918	-0.880
H6	2.114	-0.919	0.877
C7	-2.173	-0.019	-0.000
H8	-2.754	0.902	-0.001
H9	-2.727	-0.956	-0.001
C10	-0.832	0.008	0.000
C11	1.311	0.884	0.000
H12	2.130	1.602	0.000
C13	0.007	1.204	0.000
H14	-0.396	2.216	0.001

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.0967	1.0967	1.5458	2.2116	2.2116	2.5591	3.5408	2.8388	1.5195	2.4010	3.4515	2.3963	3.4420
H2	1.0967		1.7616	2.2017	2.3697	2.9508	2.8981	3.9160	2.9203	2.1634	3.1646	4.1670	3.1500	4.1418
H3	1.0967	1.7616		2.2015	2.9517	2.3694	2.8988	3.9163	2.9221	2.1631	3.1630	4.1652	3.1485	4.1401
C4	1.5458	2.2017	2.2015		1.0998	1.0998	3.7506	4.5426	4.2736	2.4414	1.5028	2.2848	2.3642	3.4143
H5	2.2116	2.3697	2.9517	1.0998		1.7571	4.4662	5.2697	4.9188	3.2095	2.1593	2.6696	3.1162	4.1091
H6	2.2116	2.9508	2.3694	1.0998	1.7571		4.4679	5.2716	4.9206	3.2107	2.1595	2.6693	3.1171	4.1100
C7	2.5591	2.8981	2.8988	3.7506	4.4662	4.4679		1.0890	1.0891	1.3415	3.5994	4.5985	2.4995	2.8548
H8	3.5408	3.9160	3.9163	4.5426	5.2697	5.2716	1.0890		1.8588	2.1201	4.0656	4.9344	2.7776	2.6993
H9	2.8388	2.9203	2.9221	4.2736	4.9188	4.9206	1.0891	1.8588		2.1266	4.4379	5.4901	3.4846	3.9363
C10	1.5195	2.1634	2.1631	2.4414	3.2095	3.2107	1.3415	2.1201	2.1266		2.3151	3.3638	1.4606	2.2498
C11	2.4010	3.1646	3.1630	1.5028	2.1593	2.1595	3.5994	4.0656	4.4379	2.3151		1.0894	1.3431	2.1651
H12	3.4515	4.1670	4.1652	2.2848	2.6696	2.6693	4.5985	4.9344	5.4901	3.3638	1.0894		2.1604	2.5994
C13	2.3963	3.1500	3.1485	2.3642	3.1162	3.1171	2.4995	2.7776	3.4846	1.4606	1.3431	2.1604		1.0886
H14	3.4420	4.1418	4.1401	3.4143	4.1091	4.1100	2.8548	2.6993	3.9363	2.2498	2.1651	2.5994	1.0886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.329	C1	C4	H6	112.334
C1	C4	C11	103.906	C1	C10	C7	126.770
C1	C10	C13	107.028	H2	C1	H3	106.856
H2	C1	C4	111.728	H2	C1	C10	110.527
H3	C1	C4	111.707	H3	C1	C10	110.504
C4	C1	C10	105.580	C4	C11	H12	122.825
C4	C11	C13	112.227	H5	C4	H6	106.028
H5	C4	C11	111.182	H6	C4	C11	111.197
C7	C10	C13	126.201	H8	C7	H9	117.169
H8	C7	C10	121.101	H9	C7	C10	121.730
C10	C13	C11	111.259	C10	C13	H14	123.236
C11	C13	H14	125.505	H12	C11	C13	124.948

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.027
2	H	-0.101
3	H	-0.100
4	C	0.610
5	H	-0.139
6	H	-0.139
7	C	0.974
8	H	-0.517
9	H	-0.527
10	C	0.133
11	C	-0.060
12	H	-0.426
13	C	0.920
14	H	-0.602

	x	y	z	Total
	0.871	-0.263	0.000	0.910
CHELPG
AIM
ESP

	x	y	z
x	15.586	0.100	0.001
y	0.100	10.190	0.000
z	0.001	0.000	7.594

<r²>	153.140
(<r²>)^1/2	12.375

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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