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	hartrees
Energy at 0K	-233.280635
Energy at 298.15K	-233.288740
HF Energy	-233.280635
Nuclear repulsion energy	215.587637

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3128	19.34
2	A	3164	3109	26.19
3	A	3140	3086	5.82
4	A	3098	3045	11.19
5	A	3052	3000	20.77
6	A	3012	2960	30.37
7	A	3000	2949	16.59
8	A	2974	2923	51.97
9	A	1654	1625	34.63
10	A	1600	1573	1.56
11	A	1468	1443	5.20
12	A	1443	1418	1.40
13	A	1430	1405	0.46
14	A	1343	1320	0.93
15	A	1298	1276	2.39
16	A	1252	1231	0.15
17	A	1235	1214	2.69
18	A	1216	1195	0.02
19	A	1143	1123	1.90
20	A	1100	1081	2.09
21	A	1001	984	2.93
22	A	992	975	3.42
23	A	943	927	2.85
24	A	935	919	2.09
25	A	897	882	9.65
26	A	837	822	4.40
27	A	836	822	25.85
28	A	823	809	33.36
29	A	766	753	9.83
30	A	764	750	1.20
31	A	645	634	13.41
32	A	618	607	0.70
33	A	499	490	17.93
34	A	354	348	0.63
35	A	283	278	1.73
36	A	30	30	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.102	-1.198	0.002
H2	-0.078	-1.831	-0.877
H3	-0.074	-1.823	0.888
C4	1.544	-0.605	-0.002
H5	2.122	-0.922	-0.886
H6	2.129	-0.924	0.875
C7	-2.188	-0.020	-0.002
H8	-2.774	0.899	-0.002
H9	-2.739	-0.960	-0.003
C10	-0.837	0.011	0.000
C11	1.320	0.891	0.000
H12	2.139	1.610	0.000
C13	0.005	1.209	0.001
H14	-0.403	2.219	0.002

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.0986	1.0986	1.5590	2.2231	2.2234	2.5751	3.5595	2.8515	1.5309	2.4177	3.4684	2.4082	3.4536
H2	1.0986		1.7652	2.2138	2.3803	2.9603	2.9146	3.9350	2.9331	2.1767	3.1832	4.1860	3.1648	4.1566
H3	1.0986	1.7652		2.2129	2.9633	2.3794	2.9171	3.9361	2.9394	2.1759	3.1779	4.1800	3.1598	4.1509
C4	1.5590	2.2138	2.2129		1.1020	1.1019	3.7774	4.5726	4.2982	2.4595	1.5123	2.2929	2.3787	3.4300
H5	2.2231	2.3803	2.9633	1.1020		1.7611	4.4904	5.2974	4.9406	3.2262	2.1709	2.6820	3.1315	4.1263
H6	2.2234	2.9603	2.3794	1.1019	1.7611		4.4966	5.3042	4.9468	3.2306	2.1715	2.6810	3.1346	4.1297
C7	2.5751	2.9146	2.9171	3.7774	4.4904	4.4966		1.0902	1.0902	1.3511	3.6242	4.6235	2.5131	2.8628
H8	3.5595	3.9350	3.9361	4.5726	5.2974	5.3042	1.0902		1.8598	2.1309	4.0942	4.9643	2.7959	2.7132
H9	2.8515	2.9331	2.9394	4.2982	4.9406	4.9468	1.0902	1.8598		2.1361	4.4617	5.5140	3.4977	3.9450
C10	1.5309	2.1767	2.1759	2.4595	3.2262	3.2306	1.3511	2.1309	2.1361		2.3296	3.3782	1.4636	2.2497
C11	2.4177	3.1832	3.1779	1.5123	2.1709	2.1715	3.6242	4.0942	4.4617	2.3296		1.0896	1.3533	2.1757
H12	3.4684	4.1860	4.1800	2.2929	2.6820	2.6810	4.6235	4.9643	5.5140	3.3782	1.0896		2.1718	2.6144
C13	2.4082	3.1648	3.1598	2.3787	3.1315	3.1346	2.5131	2.7959	3.4977	1.4636	1.3533	2.1718		1.0894
H14	3.4536	4.1566	4.1509	3.4300	4.1263	4.1297	2.8628	2.7132	3.9450	2.2497	2.1757	2.6144	1.0894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.265	C1	C4	H6	112.292
C1	C4	C11	103.794	C1	C10	C7	126.599
C1	C10	C13	106.932	H2	C1	H3	106.827
H2	C1	C4	111.685	H2	C1	C10	110.633
H3	C1	C4	111.608	H3	C1	C10	110.554
C4	C1	C10	105.599	C4	C11	H12	122.703
C4	C11	C13	112.095	H5	C4	H6	106.055
H5	C4	C11	111.259	H6	C4	C11	111.315
C7	C10	C13	126.469	H8	C7	H9	116.915
H8	C7	C10	121.303	H9	C7	C10	121.783
C10	C13	C11	111.579	C10	C13	H14	122.849
C11	C13	H14	125.572	H12	C11	C13	125.203

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

using model chemistry: B97D3/6-31+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	-0.658
2	H	0.170
3	H	0.170
4	C	-0.411
5	H	0.160
6	H	0.160
7	C	-0.224
8	H	0.136
9	H	0.135
10	C	0.372
11	C	-0.071
12	H	0.136
13	C	-0.207
14	H	0.131

	x	y	z	Total
	0.869	-0.304	-0.000	0.921
CHELPG
AIM
ESP

	x	y	z
x	15.865	0.200	0.003
y	0.200	10.017	0.001
z	0.003	0.001	7.277

<r²>	154.877
(<r²>)^1/2	12.445

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

using model chemistry: B97D3/6-31+G**

States and conformations

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