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	hartrees
Energy at 0K	-233.429695
Energy at 298.15K	-233.437991
Nuclear repulsion energy	215.946588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3230	3133	13.82
2	A	3210	3113	16.95
3	A	3185	3090	3.63
4	A	3139	3045	5.01
5	A	3089	2996	20.70
6	A	3052	2960	22.26
7	A	3040	2949	15.90
8	A	3016	2926	41.84
9	A	1711	1659	26.89
10	A	1652	1603	0.72
11	A	1467	1423	4.75
12	A	1441	1398	1.80
13	A	1439	1396	0.95
14	A	1362	1321	0.76
15	A	1322	1283	1.55
16	A	1264	1226	0.47
17	A	1258	1220	1.93
18	A	1229	1192	0.11
19	A	1155	1120	0.79
20	A	1105	1072	1.87
21	A	1019	989	2.97
22	A	1012	982	3.49
23	A	978	948	1.83
24	A	961	932	2.45
25	A	917	889	8.16
26	A	882	856	29.90
27	A	855	829	0.37
28	A	838	813	10.18
29	A	787	763	5.72
30	A	778	755	0.84
31	A	674	653	8.15
32	A	630	611	0.48
33	A	516	500	12.86
34	A	362	351	0.79
35	A	295	286	0.65
36	A	52	51	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.102	-1.196	0.000
H2	-0.078	-1.830	-0.883
H3	-0.077	-1.828	0.885
C4	1.539	-0.604	-0.000
H5	2.124	-0.922	-0.882
H6	2.125	-0.922	0.880
C7	-2.181	-0.018	-0.000
H8	-2.765	0.905	-0.000
H9	-2.734	-0.960	-0.000
C10	-0.838	0.010	0.000
C11	1.315	0.889	0.000
H12	2.136	1.610	0.000
C13	0.007	1.207	0.000
H14	-0.399	2.221	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.1014	1.1015	1.5544	2.2235	2.2235	2.5680	3.5537	2.8458	1.5283	2.4126	3.4659	2.4052	3.4533
H2	1.1014		1.7673	2.2119	2.3811	2.9637	2.9123	3.9340	2.9314	2.1771	3.1795	4.1844	3.1637	4.1579
H3	1.1015	1.7673		2.2117	2.9642	2.3810	2.9127	3.9341	2.9325	2.1769	3.1786	4.1833	3.1628	4.1569
C4	1.5544	2.2119	2.2117		1.1049	1.1049	3.7651	4.5602	4.2880	2.4542	1.5098	2.2933	2.3719	3.4254
H5	2.2235	2.3811	2.9642	1.1049		1.7628	4.4856	5.2923	4.9377	3.2272	2.1705	2.6811	3.1288	4.1250
H6	2.2235	2.9637	2.3810	1.1049	1.7628		4.4867	5.2936	4.9388	3.2280	2.1706	2.6809	3.1294	4.1256
C7	2.5680	2.9123	2.9127	3.7651	4.4856	4.4867		1.0926	1.0926	1.3434	3.6115	4.6133	2.5080	2.8618
H8	3.5537	3.9340	3.9341	4.5602	5.2923	5.2936	1.0926		1.8655	2.1249	4.0797	4.9507	2.7885	2.7073
H9	2.8458	2.9314	2.9325	4.2880	4.9377	4.9388	1.0926	1.8655		2.1306	4.4519	5.5069	3.4952	3.9467
C10	1.5283	2.1771	2.1769	2.4542	3.2272	3.2280	1.3434	2.1249	2.1306		2.3253	3.3766	1.4656	2.2543
C11	2.4126	3.1795	3.1786	1.5098	2.1705	2.1706	3.6115	4.0797	4.4519	2.3253		1.0924	1.3458	2.1702
H12	3.4659	4.1844	4.1833	2.2933	2.6811	2.6809	4.6133	4.9507	5.5069	3.3766	1.0924		2.1660	2.6067
C13	2.4052	3.1637	3.1628	2.3719	3.1288	3.1294	2.5080	2.7885	3.4952	1.4656	1.3458	2.1660		1.0919
H14	3.4533	4.1579	4.1569	3.4254	4.1250	4.1256	2.8618	2.7073	3.9467	2.2543	2.1702	2.6067	1.0919

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.365	C1	C4	H6	112.369
C1	C4	C11	103.868	C1	C10	C7	126.708
C1	C10	C13	106.884	H2	C1	H3	106.696
H2	C1	C4	111.650	H2	C1	C10	110.712
H3	C1	C4	111.637	H3	C1	C10	110.697
C4	C1	C10	105.523	C4	C11	H12	122.785
C4	C11	C13	112.195	H5	C4	H6	105.829
H5	C4	C11	111.275	H6	C4	C11	111.285
C7	C10	C13	126.408	H8	C7	H9	117.231
H8	C7	C10	121.107	H9	C7	C10	121.663
C10	C13	C11	111.531	C10	C13	H14	122.966
C11	C13	H14	125.503	H12	C11	C13	125.020

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

using model chemistry: B3LYP/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	0.035
2	H	0.030
3	H	0.030
4	C	0.023
5	H	0.024
6	H	0.024
7	C	0.028
8	H	-0.004
9	H	-0.006
10	C	-0.144
11	C	-0.039
12	H	-0.027
13	C	0.064
14	H	-0.038

	x	y	z	Total
	0.801	-0.208	0.000	0.827
CHELPG
AIM
ESP

	x	y	z
x	14.586	0.005	-0.003
y	0.005	9.235	-0.000
z	-0.003	-0.000	5.372

<r²>	154.130
(<r²>)^1/2	12.415

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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