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	hartrees
Energy at 0K	-233.168139
Energy at 298.15K	-233.176402
HF Energy	-233.168139
Nuclear repulsion energy	216.886800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3264	3116	11.98
2	A	3246	3099	15.77
3	A	3222	3077	2.43
4	A	3175	3032	5.35
5	A	3130	2989	13.37
6	A	3086	2947	20.74
7	A	3083	2943	11.60
8	A	3052	2914	38.58
9	A	1724	1646	41.92
10	A	1667	1592	1.16
11	A	1496	1429	7.02
12	A	1468	1401	2.61
13	A	1458	1392	0.84
14	A	1379	1316	1.06
15	A	1340	1280	2.30
16	A	1281	1223	1.50
17	A	1278	1220	1.82
18	A	1244	1188	0.06
19	A	1170	1118	1.88
20	A	1123	1073	2.32
21	A	1030	983	4.03
22	A	1027	981	4.21
23	A	978	934	2.90
24	A	969	925	3.49
25	A	931	889	9.56
26	A	885	845	51.41
27	A	866	827	0.50
28	A	847	809	18.88
29	A	790	754	8.85
30	A	780	745	1.13
31	A	672	642	13.99
32	A	632	603	0.64
33	A	514	491	18.73
34	A	359	342	0.71
35	A	292	279	1.79
36	A	33	32	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.248	-1.143	-0.359
H2	-0.044	-2.183	-0.089
H3	-0.501	-1.092	-1.427
C4	-1.443	-0.501	0.362
H5	-1.248	-0.631	1.431
H6	-2.427	-0.892	0.101
C7	2.091	-0.072	0.227
H8	2.531	0.860	0.376
H9	2.676	-0.920	0.349
C10	0.778	-0.092	-0.095
C11	-1.211	0.909	0.012
H12	-1.937	1.646	-0.026
C13	0.101	1.099	-0.200
H14	0.552	2.010	-0.393

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.0937	1.0979	1.5366	2.1131	2.2410	2.6389	3.5034	3.0168	1.4922	2.2963	3.2768	2.2744	3.2528
H2	1.0937		1.7856	2.2341	2.4831	2.7169	3.0187	4.0124	3.0301	2.2460	3.3058	4.2711	3.2867	4.2455
H3	1.0979	1.7856		2.1066	2.9891	2.4664	3.2392	4.0309	3.6431	2.0995	2.5640	3.3934	2.5816	3.4343
C4	1.5366	2.2341	2.1066		1.0941	1.0909	3.5629	4.2004	4.1404	2.3042	1.4705	2.2362	2.2935	3.2945
H5	2.1131	2.4831	2.9891	1.0941		1.7967	3.5933	4.1969	4.0803	2.5926	2.0944	2.7897	2.7340	3.6801
H6	2.2410	2.7169	2.4664	1.0909	1.7967		4.5940	5.2656	5.1091	3.3092	2.1747	2.5878	3.2323	4.1882
C7	2.6389	3.0187	3.2392	3.5629	3.5933	4.5940		1.0408	1.0373	1.3522	3.4516	4.3863	2.3483	2.6624
H8	3.5034	4.0124	4.0309	4.2004	4.1969	5.2656	1.0408		1.7857	2.0495	3.7601	4.5542	2.5088	2.4150
H9	3.0168	3.0301	3.6431	4.1404	4.0803	5.1091	1.0373	1.7857		2.1175	4.3088	5.2915	3.3179	3.6941
C10	1.4922	2.2460	2.0995	2.3042	2.5926	3.3092	1.3522	2.0495	2.1175		2.2293	3.2242	1.3743	2.1353
C11	2.2963	3.3058	2.5640	1.4705	2.0944	2.1747	3.4516	3.7601	4.3088	2.2293		1.0351	1.3428	2.1179
H12	3.2768	4.2711	3.3934	2.2362	2.7897	2.5878	4.3863	4.5542	5.2915	3.2242	1.0351		2.1171	2.5420
C13	2.2744	3.2867	2.5816	2.2935	2.7340	3.2323	2.3483	2.5088	3.3179	1.3743	1.3428	2.1171		1.0345
H14	3.2528	4.2455	3.4343	3.2945	3.6801	4.1882	2.6624	2.4150	3.6941	2.1353	2.1179	2.5420	1.0345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	105.653	C1	C4	H6	116.023
C1	C4	C11	99.544	C1	C10	C7	136.114
C1	C10	C13	104.940	H2	C1	H3	109.124
H2	C1	C4	115.259	H2	C1	C10	119.790
H3	C1	C4	104.961	H3	C1	C10	107.324
C4	C1	C10	99.052	C4	C11	H12	125.483
C4	C11	C13	109.139	H5	C4	H6	110.635
H5	C4	C11	108.614	H6	C4	C11	115.418
C7	C10	C13	118.922	H8	C7	H9	118.480
H8	C7	C10	117.251	H9	C7	C10	124.260
C10	C13	C11	110.254	C10	C13	H14	124.256
C11	C13	H14	125.474	H12	C11	C13	125.332

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

using model chemistry: HSEh1PBE/6-31+G**

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	-0.713
2	H	0.186
3	H	0.186
4	C	-0.443
5	H	0.175
6	H	0.175
7	C	-0.199
8	H	0.148
9	H	0.148
10	C	0.348
11	C	-0.082
12	H	0.155
13	C	-0.235
14	H	0.152

	x	y	z	Total
	-0.885	-0.307	0.000	0.937
CHELPG
AIM
ESP

	x	y	z
x	15.262	-0.108	-0.000
y	-0.108	9.516	0.000
z	-0.000	0.000	7.034

<r²>	153.106
(<r²>)^1/2	12.374

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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