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	hartrees
Energy at 0K	-233.356187
Energy at 298.15K
HF Energy	-233.356187
Nuclear repulsion energy	216.711276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3264	3110	13.78
2	A	3257	3103	17.93
3	A	3234	3080	2.96
4	A	3175	3025	6.75
5	A	3140	2991	16.12
6	A	3094	2947	22.69
7	A	3093	2947	13.56
8	A	3059	2914	41.19
9	A	1749	1666	44.45
10	A	1686	1606	1.85
11	A	1504	1433	6.27
12	A	1471	1401	2.83
13	A	1465	1396	0.85
14	A	1383	1318	1.04
15	A	1347	1283	2.03
16	A	1290	1229	1.76
17	A	1282	1222	1.94
18	A	1250	1191	0.11
19	A	1181	1125	1.82
20	A	1131	1077	2.16
21	A	1035	986	4.72
22	A	1028	979	3.40
23	A	983	937	2.46
24	A	968	923	2.71
25	A	927	883	9.38
26	A	904	861	54.85
27	A	860	819	0.36
28	A	847	807	16.37
29	A	795	758	7.69
30	A	779	742	1.30
31	A	678	645	15.11
32	A	633	603	0.59
33	A	511	487	18.89
34	A	360	343	0.73
35	A	287	274	1.72
36	A	70i	67i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.096	-1.194	0.003
H2	-0.087	-1.823	-0.873
H3	-0.082	-1.814	0.886
C4	1.531	-0.607	-0.003
H5	2.104	-0.920	-0.884
H6	2.112	-0.923	0.872
C7	-2.171	-0.015	-0.002
H8	-2.751	0.903	-0.003
H9	-2.723	-0.951	-0.003
C10	-0.834	0.011	0.001
C11	1.312	0.884	0.000
H12	2.129	1.598	0.000
C13	0.013	1.207	0.002
H14	-0.388	2.215	0.003

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.0938	1.0939	1.5506	2.2117	2.2119	2.5558	3.5367	2.8295	1.5224	2.4080	3.4538	2.4025	3.4433
H2	1.0938		1.7594	2.2036	2.3696	2.9480	2.8935	3.9100	2.9095	2.1644	3.1702	4.1686	3.1552	4.1429
H3	1.0939	1.7594		2.2026	2.9516	2.3685	2.8966	3.9115	2.9171	2.1634	3.1641	4.1614	3.1493	4.1361
C4	1.5506	2.2036	2.2026		1.0964	1.0964	3.7494	4.5410	4.2678	2.4447	1.5073	2.2842	2.3655	3.4123
H5	2.2117	2.3696	2.9516	1.0964		1.7557	4.4576	5.2602	4.9061	3.2061	2.1597	2.6685	3.1112	4.1012
H6	2.2119	2.9480	2.3685	1.0964	1.7557		4.4649	5.2683	4.9135	3.2112	2.1603	2.6672	3.1147	4.1049
C7	2.5558	2.8935	2.8966	3.7494	4.4576	4.4649		1.0861	1.0860	1.3372	3.5973	4.5929	2.5022	2.8553
H8	3.5367	3.9100	3.9115	4.5410	5.2602	5.2683	1.0861		1.8538	2.1147	4.0632	4.9298	2.7805	2.7033
H9	2.8295	2.9095	2.9171	4.2678	4.9061	4.9135	1.0860	1.8538		2.1190	4.4322	5.4804	3.4836	3.9334
C10	1.5224	2.1644	2.1634	2.4447	3.2061	3.2112	1.3372	2.1147	2.1190		2.3171	3.3617	1.4655	2.2490
C11	2.4080	3.1702	3.1641	1.5073	2.1597	2.1603	3.5973	4.0632	4.4322	2.3171		1.0849	1.3387	2.1583
H12	3.4538	4.1686	4.1614	2.2842	2.6685	2.6672	4.5929	4.9298	5.4804	3.3617	1.0849		2.1526	2.5915
C13	2.4025	3.1552	3.1493	2.3655	3.1112	3.1147	2.5022	2.7805	3.4836	1.4655	1.3387	2.1526		1.0846
H14	3.4433	4.1429	4.1361	3.4123	4.1012	4.1049	2.8553	2.7033	3.9334	2.2490	2.1583	2.5915	1.0846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.202	C1	C4	H6	112.220
C1	C4	C11	103.894	C1	C10	C7	126.577
C1	C10	C13	107.029	H2	C1	H3	107.074
H2	C1	C4	111.710	H2	C1	C10	110.576
H3	C1	C4	111.634	H3	C1	C10	110.491
C4	C1	C10	105.411	C4	C11	H12	122.737
C4	C11	C13	112.304	H5	C4	H6	106.380
H5	C4	C11	111.105	H6	C4	C11	111.156
C7	C10	C13	126.394	H8	C7	H9	117.187
H8	C7	C10	121.191	H9	C7	C10	121.621
C10	C13	C11	111.362	C10	C13	H14	123.051
C11	C13	H14	125.587	H12	C11	C13	124.959

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

using model chemistry: wB97X-D/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	-0.618
2	H	0.176
3	H	0.176
4	C	-0.401
5	H	0.165
6	H	0.164
7	C	-0.139
8	H	0.144
9	H	0.144
10	C	0.187
11	C	-0.104
12	H	0.154
13	C	-0.201
14	H	0.153

	x	y	z	Total
	0.869	-0.302	-0.000	0.920
CHELPG
AIM
ESP

	x	y	z
x	15.050	0.021	0.003
y	0.021	9.370	0.002
z	0.003	0.002	7.034

<r²>	153.191
(<r²>)^1/2	12.377

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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