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	hartrees
Energy at 0K	-231.917527
Energy at 298.15K
HF Energy	-231.917527
Nuclear repulsion energy	218.074073

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3358	3044	21.08
2	A	3353	3040	12.69
3	A	3327	3016	5.30
4	A	3281	2974	7.49
5	A	3227	2925	31.88
6	A	3195	2896	36.67
7	A	3182	2884	17.19
8	A	3164	2868	52.93
9	A	1851	1678	57.51
10	A	1787	1619	2.74
11	A	1624	1472	2.37
12	A	1596	1446	1.84
13	A	1572	1425	0.49
14	A	1486	1347	0.41
15	A	1457	1321	1.35
16	A	1398	1268	3.79
17	A	1376	1247	1.57
18	A	1355	1228	0.15
19	A	1271	1152	2.56
20	A	1213	1099	2.64
21	A	1139	1032	4.68
22	A	1094	992	5.74
23	A	1080	979	2.95
24	A	1021	926	2.45
25	A	1014	919	50.36
26	A	968	878	6.87
27	A	919	833	19.86
28	A	902	818	0.06
29	A	862	781	4.88
30	A	828	751	2.13
31	A	745	675	13.07
32	A	670	607	0.74
33	A	560	508	16.24
34	A	386	350	1.18
35	A	317	287	1.79
36	A	22i	20i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.094	-1.195	0.003
H2	-0.083	-1.817	-0.864
H3	-0.078	-1.808	0.876
C4	1.521	-0.603	-0.003
H5	2.088	-0.911	-0.874
H6	2.096	-0.914	0.862
C7	-2.148	-0.013	-0.002
H8	-2.719	0.895	-0.003
H9	-2.696	-0.936	-0.003
C10	-0.832	0.008	0.001
C11	1.294	0.884	0.000
H12	2.098	1.592	0.000
C13	0.015	1.202	0.002
H14	-0.376	2.199	0.003

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.0815	1.0815	1.5444	2.1965	2.1967	2.5347	3.5047	2.8020	1.5180	2.3998	3.4327	2.3978	3.4261
H2	1.0815		1.7405	2.1879	2.3523	2.9230	2.8743	3.8789	2.8886	2.1536	3.1520	4.1383	3.1416	4.1186
H3	1.0815	1.7405		2.1870	2.9263	2.3513	2.8771	3.8801	2.8956	2.1527	3.1463	4.1317	3.1361	4.1122
C4	1.5444	2.1879	2.1870		1.0845	1.0845	3.7162	4.4970	4.2297	2.4308	1.5042	2.2701	2.3505	3.3837
H5	2.1965	2.3523	2.9263	1.0845		1.7365	4.4175	5.2089	4.8626	3.1838	2.1488	2.6518	3.0869	4.0638
H6	2.1967	2.9230	2.3513	1.0845	1.7365		4.4242	5.2163	4.8695	3.1885	2.1494	2.6507	3.0902	4.0672
C7	2.5347	2.8743	2.8771	3.7162	4.4175	4.4242		1.0729	1.0729	1.3165	3.5571	4.5399	2.4812	2.8346
H8	3.5047	3.8789	3.8801	4.4970	5.2089	5.2163	1.0729		1.8312	2.0854	4.0130	4.8677	2.7514	2.6816
H9	2.8020	2.8886	2.8956	4.2297	4.8626	4.8695	1.0729	1.8312		2.0893	4.3850	5.4199	3.4523	3.8999
C10	1.5180	2.1536	2.1527	2.4308	3.1838	3.1885	1.3165	2.0854	2.0893		2.2991	3.3310	1.4637	2.2379
C11	2.3998	3.1520	3.1463	1.5042	2.1488	2.1494	3.5571	4.0130	4.3850	2.2991		1.0720	1.3177	2.1255
H12	3.4327	4.1383	4.1317	2.2701	2.6518	2.6507	4.5399	4.8677	5.4199	3.3310	1.0720		2.1195	2.5476
C13	2.3978	3.1416	3.1361	2.3505	3.0869	3.0902	2.4812	2.7514	3.4523	1.4637	1.3177	2.1195		1.0711
H14	3.4261	4.1186	4.1122	3.3837	4.0638	4.0672	2.8346	2.6816	3.8999	2.2379	2.1255	2.5476	1.0711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.157	C1	C4	H6	112.171
C1	C4	C11	103.842	C1	C10	C7	126.670
C1	C10	C13	107.046	H2	C1	H3	107.156
H2	C1	C4	111.645	H2	C1	C10	110.768
H3	C1	C4	111.572	H3	C1	C10	110.687
C4	C1	C10	105.074	C4	C11	H12	122.688
C4	C11	C13	112.644	H5	C4	H6	106.377
H5	C4	C11	111.181	H6	C4	C11	111.233
C7	C10	C13	126.284	H8	C7	H9	117.165
H8	C7	C10	121.223	H9	C7	C10	121.611
C10	C13	C11	111.394	C10	C13	H14	123.230
C11	C13	H14	125.376	H12	C11	C13	124.668

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

using model chemistry: HF/Def2TZVPP

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	-0.061
2	H	0.057
3	H	0.057
4	C	0.001
5	H	0.047
6	H	0.047
7	C	-0.160
8	H	0.056
9	H	0.059
10	C	-0.022
11	C	-0.109
12	H	0.084
13	C	-0.141
14	H	0.086

	x	y	z	Total
	0.891	-0.221	-0.000	0.918
CHELPG
AIM
ESP

	x	y	z
x	14.764	-0.079	0.003
y	-0.079	9.087	0.001
z	0.003	0.001	6.810

<r²>	151.805
(<r²>)^1/2	12.321

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

using model chemistry: HF/Def2TZVPP

States and conformations

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