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	hartrees
Energy at 0K	-233.344275
Energy at 298.15K	-233.352469
HF Energy	-233.344275
Nuclear repulsion energy	216.530910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3123	17.03
2	A	3152	3108	22.57
3	A	3128	3085	5.11
4	A	3087	3044	9.89
5	A	3040	2997	22.11
6	A	3006	2964	27.76
7	A	2986	2944	16.91
8	A	2968	2926	48.50
9	A	1652	1629	30.19
10	A	1600	1577	0.98
11	A	1464	1443	5.14
12	A	1442	1422	1.59
13	A	1429	1409	0.62
14	A	1344	1325	0.67
15	A	1296	1278	2.11
16	A	1254	1236	0.23
17	A	1230	1212	2.33
18	A	1219	1202	0.04
19	A	1144	1128	1.47
20	A	1099	1084	1.79
21	A	1004	990	2.66
22	A	989	975	3.21
23	A	945	932	2.08
24	A	944	930	3.08
25	A	897	884	8.97
26	A	847	835	31.32
27	A	839	827	0.44
28	A	825	813	17.44
29	A	771	760	5.29
30	A	770	760	2.17
31	A	654	644	11.15
32	A	621	613	0.70
33	A	503	496	14.28
34	A	357	352	0.70
35	A	286	282	1.19
36	A	44	44	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.101	-1.194	0.002
H2	-0.078	-1.825	-0.874
H3	-0.074	-1.818	0.884
C4	1.538	-0.601	-0.002
H5	2.115	-0.917	-0.882
H6	2.121	-0.920	0.872
C7	-2.177	-0.019	-0.001
H8	-2.760	0.897	-0.002
H9	-2.727	-0.956	-0.002
C10	-0.835	0.011	0.000
C11	1.312	0.888	0.000
H12	2.128	1.605	-0.000
C13	0.005	1.202	0.001
H14	-0.401	2.209	0.002

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.0942	1.0943	1.5540	2.2159	2.2162	2.5630	3.5438	2.8385	1.5258	2.4088	3.4556	2.3982	3.4398
H2	1.0942		1.7577	2.2061	2.3727	2.9499	2.9027	3.9194	2.9212	2.1695	3.1713	4.1704	3.1521	4.1404
H3	1.0943	1.7577		2.2053	2.9527	2.3719	2.9050	3.9204	2.9270	2.1687	3.1664	4.1648	3.1475	4.1352
C4	1.5540	2.2061	2.2053		1.0979	1.0979	3.7600	4.5516	4.2799	2.4507	1.5068	2.2841	2.3673	3.4146
H5	2.2159	2.3727	2.9527	1.0979		1.7535	4.4715	5.2748	4.9210	3.2153	2.1635	2.6720	3.1180	4.1088
H6	2.2162	2.9499	2.3719	1.0979	1.7535		4.4772	5.2810	4.9267	3.2194	2.1641	2.6712	3.1208	4.1119
C7	2.5630	2.9027	2.9050	3.7600	4.4715	4.4772		1.0864	1.0864	1.3420	3.6052	4.6007	2.5005	2.8493
H8	3.5438	3.9194	3.9204	4.5516	5.2748	5.2810	1.0864		1.8535	2.1191	4.0721	4.9384	2.7815	2.6989
H9	2.8385	2.9212	2.9270	4.2799	4.9210	4.9267	1.0864	1.8535		2.1248	4.4406	5.4890	3.4818	3.9278
C10	1.5258	2.1695	2.1687	2.4507	3.2153	3.2194	1.3420	2.1191	2.1248		2.3197	3.3645	1.4579	2.2407
C11	2.4088	3.1713	3.1664	1.5068	2.1635	2.1641	3.6052	4.0721	4.4406	2.3197		1.0857	1.3445	2.1634
H12	3.4556	4.1704	4.1648	2.2841	2.6720	2.6712	4.6007	4.9384	5.4890	3.3645	1.0857		2.1606	2.5999
C13	2.3982	3.1521	3.1475	2.3673	3.1180	3.1208	2.5005	2.7815	3.4818	1.4579	1.3445	2.1606		1.0855
H14	3.4398	4.1404	4.1352	3.4146	4.1088	4.1119	2.8493	2.6989	3.9278	2.2407	2.1634	2.5999	1.0855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.247	C1	C4	H6	112.274
C1	C4	C11	103.788	C1	C10	C7	126.597
C1	C10	C13	106.946	H2	C1	H3	106.850
H2	C1	C4	111.682	H2	C1	C10	110.681
H3	C1	C4	111.604	H3	C1	C10	110.602
C4	C1	C10	105.489	C4	C11	H12	122.693
C4	C11	C13	112.123	H5	C4	H6	106.047
H5	C4	C11	111.285	H6	C4	C11	111.340
C7	C10	C13	126.456	H8	C7	H9	116.999
H8	C7	C10	121.240	H9	C7	C10	121.761
C10	C13	C11	111.652	C10	C13	H14	122.858
C11	C13	H14	125.490	H12	C11	C13	125.184

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

using model chemistry: B97D3/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	-0.110
2	H	0.077
3	H	0.077
4	C	-0.111
5	H	0.074
6	H	0.074
7	C	-0.296
8	H	0.090
9	H	0.088
10	C	0.091
11	C	-0.113
12	H	0.098
13	C	-0.128
14	H	0.090

	x	y	z	Total
	0.819	-0.238	0.000	0.853
CHELPG
AIM
ESP

	x	y	z
x	15.339	0.109	0.002
y	0.109	10.016	0.001
z	0.002	0.001	6.524

<r²>	153.509
(<r²>)^1/2	12.390

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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