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	hartrees
Energy at 0K	-231.912774
Energy at 298.15K
HF Energy	-231.912774
Nuclear repulsion energy	218.061369

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3355	3035	20.83
2	A	3351	3031	11.33
3	A	3325	3008	5.29
4	A	3278	2966	7.01
5	A	3224	2916	30.30
6	A	3193	2888	36.01
7	A	3179	2876	16.44
8	A	3161	2860	52.27
9	A	1848	1671	60.41
10	A	1783	1613	3.49
11	A	1624	1469	2.65
12	A	1595	1443	2.01
13	A	1572	1422	0.40
14	A	1485	1344	0.32
15	A	1457	1318	1.29
16	A	1398	1265	4.33
17	A	1375	1244	1.45
18	A	1356	1226	0.10
19	A	1272	1150	2.77
20	A	1211	1095	2.70
21	A	1139	1030	4.37
22	A	1094	990	5.21
23	A	1080	977	2.89
24	A	1021	924	2.49
25	A	1012	916	49.81
26	A	968	876	6.91
27	A	918	831	20.00
28	A	902	816	0.05
29	A	861	779	4.72
30	A	828	749	2.15
31	A	744	673	12.87
32	A	670	606	0.79
33	A	560	507	16.85
34	A	385	349	1.16
35	A	317	287	2.09
36	A	25i	23i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.097	-1.194	0.003
H2	-0.079	-1.816	-0.865
H3	-0.074	-1.808	0.877
C4	1.526	-0.603	-0.003
H5	2.092	-0.911	-0.875
H6	2.100	-0.914	0.863
C7	-2.155	-0.015	-0.002
H8	-2.728	0.894	-0.003
H9	-2.704	-0.938	-0.003
C10	-0.835	0.007	0.001
C11	1.297	0.885	0.000
H12	2.104	1.593	0.000
C13	0.015	1.203	0.002
H14	-0.379	2.201	0.003

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.0820	1.0820	1.5459	2.1977	2.1979	2.5427	3.5132	2.8134	1.5210	2.4006	3.4344	2.3991	3.4284
H2	1.0820		1.7421	2.1883	2.3519	2.9236	2.8814	3.8868	2.8998	2.1556	3.1525	4.1395	3.1430	4.1209
H3	1.0820	1.7421		2.1875	2.9271	2.3508	2.8844	3.8882	2.9070	2.1547	3.1466	4.1327	3.1373	4.1144
C4	1.5459	2.1883	2.1875		1.0847	1.0847	3.7278	4.5096	4.2434	2.4389	1.5059	2.2711	2.3549	3.3900
H5	2.1977	2.3519	2.9271	1.0847		1.7385	4.4278	5.2204	4.8751	3.1907	2.1506	2.6528	3.0907	4.0697
H6	2.1979	2.9236	2.3508	1.0847	1.7385		4.4347	5.2279	4.8821	3.1955	2.1512	2.6516	3.0940	4.0732
C7	2.5427	2.8814	2.8844	3.7278	4.4278	4.4347		1.0740	1.0742	1.3200	3.5676	4.5525	2.4892	2.8398
H8	3.5132	3.8868	3.8882	4.5096	5.2204	5.2279	1.0740		1.8319	2.0900	4.0250	4.8823	2.7610	2.6883
H9	2.8134	2.8998	2.9070	4.2434	4.8751	4.8821	1.0742	1.8319		2.0943	4.3971	5.4337	3.4616	3.9064
C10	1.5210	2.1556	2.1547	2.4389	3.1907	3.1955	1.3200	2.0900	2.0943		2.3061	3.3399	1.4681	2.2408
C11	2.4006	3.1525	3.1466	1.5059	2.1506	2.1512	3.5676	4.0250	4.3971	2.3061		1.0735	1.3204	2.1308
H12	3.4344	4.1395	4.1327	2.2711	2.6528	2.6516	4.5525	4.8823	5.4337	3.3399	1.0735		2.1245	2.5563
C13	2.3991	3.1430	3.1373	2.3549	3.0907	3.0940	2.4892	2.7610	3.4616	1.4681	1.3204	2.1245		1.0727
H14	3.4284	4.1209	4.1144	3.3900	4.0697	4.0732	2.8398	2.6883	3.9064	2.2408	2.1308	2.5563	1.0727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.133	C1	C4	H6	112.145
C1	C4	C11	103.730	C1	C10	C7	126.877
C1	C10	C13	106.749	H2	C1	H3	107.231
H2	C1	C4	111.541	H2	C1	C10	110.689
H3	C1	C4	111.470	H3	C1	C10	110.611
C4	C1	C10	105.353	C4	C11	H12	122.514
C4	C11	C13	112.691	H5	C4	H6	106.524
H5	C4	C11	111.186	H6	C4	C11	111.235
C7	C10	C13	126.374	H8	C7	H9	117.026
H8	C7	C10	121.281	H9	C7	C10	121.693
C10	C13	C11	111.475	C10	C13	H14	122.999
C11	C13	H14	125.525	H12	C11	C13	124.796

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

using model chemistry: HF/daug-cc-pVTZ

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	-0.718
2	H	0.158
3	H	0.161
4	C	-1.001
5	H	0.290
6	H	0.283
7	C	-2.149
8	H	0.402
9	H	0.702
10	C	2.079
11	C	-0.284
12	H	0.636
13	C	-1.125
14	H	0.566

	x	y	z	Total
	0.897	-0.231	-0.000	0.926
CHELPG
AIM
ESP

	x	y	z
x	14.990	-0.033	0.003
y	-0.033	9.442	0.001
z	0.003	0.001	7.389

<r²>	151.856
(<r²>)^1/2	12.323

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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