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	hartrees
Energy at 0K	-232.058494
Energy at 298.15K	-232.066879
Nuclear repulsion energy	215.897488

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3247	3121	19.33
2	A	3245	3119	4.83
3	A	3220	3095	0.96
4	A	3164	3041	4.25
5	A	3136	3014	14.22
6	A	3090	2970	13.70
7	A	3090	2970	9.80
8	A	3057	2939	27.15
9	A	1716	1650	22.69
10	A	1652	1588	0.47
11	A	1537	1477	6.69
12	A	1514	1455	2.87
13	A	1499	1440	1.15
14	A	1387	1333	1.19
15	A	1340	1288	5.98
16	A	1311	1260	0.14
17	A	1284	1234	0.44
18	A	1260	1211	4.54
19	A	1222	1174	0.17
20	A	1154	1109	2.03
21	A	1040	1000	5.01
22	A	1018	979	2.37
23	A	995	956	5.17
24	A	964	927	1.94
25	A	916	880	60.97
26	A	910	875	8.02
27	A	854	821	11.20
28	A	850	818	0.63
29	A	799	768	0.92
30	A	797	766	14.30
31	A	683	656	17.61
32	A	641	616	0.62
33	A	513	493	20.65
34	A	367	353	0.40
35	A	291	280	1.53
36	A	70	67	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.097	-1.204	-0.000
H2	0.077	-1.820	0.889
H3	0.077	-1.820	-0.889
C4	-1.544	-0.607	0.000
H5	-2.111	-0.920	0.886
H6	-2.112	-0.920	-0.886
C7	2.178	-0.017	0.000
H8	2.763	0.899	0.000
H9	2.730	-0.952	-0.000
C10	0.840	0.012	-0.000
C11	-1.315	0.893	-0.000
H12	-2.135	1.602	-0.000
C13	-0.010	1.210	0.000
H14	0.396	2.214	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.0952	1.0952	1.5646	2.2186	2.2187	2.5667	3.5503	2.8389	1.5357	2.4252	3.4680	2.4155	3.4537
H2	1.0952		1.7776	2.2107	2.3662	2.9579	2.9080	3.9238	2.9298	2.1745	3.1764	4.1706	3.1586	4.1431
H3	1.0952	1.7776		2.2107	2.9580	2.3662	2.9080	3.9238	2.9298	2.1745	3.1763	4.1705	3.1585	4.1430
C4	1.5646	2.2107	2.2107		1.0980	1.0980	3.7683	4.5625	4.2878	2.4631	1.5179	2.2873	2.3778	3.4240
H5	2.2186	2.3662	2.9580	1.0980		1.7724	4.4722	5.2777	4.9222	3.2198	2.1699	2.6739	3.1206	4.1107
H6	2.2187	2.9579	2.3662	1.0980	1.7724		4.4723	5.2779	4.9223	3.2199	2.1699	2.6738	3.1207	4.1108
C7	2.5667	2.9080	2.9080	3.7683	4.4722	4.4723		1.0863	1.0860	1.3380	3.6096	4.6065	2.5082	2.8548
H8	3.5503	3.9238	3.9238	4.5625	5.2777	5.2779	1.0863		1.8507	2.1174	4.0781	4.9480	2.7904	2.7077
H9	2.8389	2.9298	2.9298	4.2878	4.9222	4.9223	1.0860	1.8507		2.1215	4.4462	5.4946	3.4901	3.9331
C10	1.5357	2.1745	2.1745	2.4631	3.2198	3.2199	1.3380	2.1174	2.1215		2.3286	3.3734	1.4689	2.2464
C11	2.4252	3.1764	3.1763	1.5179	2.1699	2.1699	3.6096	4.0781	4.4462	2.3286		1.0837	1.3429	2.1618
H12	3.4680	4.1706	4.1705	2.2873	2.6739	2.6738	4.6065	4.9480	5.4946	3.3734	1.0837		2.1606	2.6038
C13	2.4155	3.1586	3.1585	2.3778	3.1206	3.1207	2.5082	2.7904	3.4901	1.4689	1.3429	2.1606		1.0834
H14	3.4537	4.1431	4.1430	3.4240	4.1107	4.1108	2.8548	2.7077	3.9331	2.2464	2.1618	2.6038	1.0834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	111.669	C1	C4	H6	111.672
C1	C4	C11	103.763	C1	C10	C7	126.412
C1	C10	C13	106.994	H2	C1	H3	108.485
H2	C1	C4	111.204	H2	C1	C10	110.366
H3	C1	C4	111.204	H3	C1	C10	110.365
C4	C1	C10	105.209	C4	C11	H12	122.205
C4	C11	C13	112.294	H5	C4	H6	107.624
H5	C4	C11	111.076	H6	C4	C11	111.079
C7	C10	C13	126.594	H8	C7	H9	116.847
H8	C7	C10	121.365	H9	C7	C10	121.788
C10	C13	C11	111.741	C10	C13	H14	122.600
C11	C13	H14	125.659	H12	C11	C13	125.501

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

using model chemistry: B3PW91/3-21G

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	-0.468
2	H	0.238
3	H	0.238
4	C	-0.465
5	H	0.229
6	H	0.229
7	C	-0.459
8	H	0.202
9	H	0.201
10	C	0.014
11	C	-0.197
12	H	0.211
13	C	-0.184
14	H	0.210

	x	y	z	Total
	-0.708	-0.241	0.000	0.748
CHELPG
AIM
ESP

<r²>	153.691
(<r²>)^1/2	12.397

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

using model chemistry: B3PW91/3-21G

States and conformations

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