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	hartrees
Energy at 0K	-233.506628
Energy at 298.15K	-233.514945
HF Energy	-233.506628
Nuclear repulsion energy	217.094074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3213	3108	12.21
2	A	3198	3094	14.51
3	A	3176	3073	3.01
4	A	3135	3033	5.89
5	A	3080	2980	16.72
6	A	3050	2951	22.77
7	A	3032	2933	12.67
8	A	3016	2918	40.45
9	A	1692	1637	40.70
10	A	1639	1586	1.03
11	A	1496	1447	6.15
12	A	1474	1426	2.36
13	A	1457	1410	0.49
14	A	1372	1327	0.58
15	A	1330	1287	1.89
16	A	1282	1241	0.49
17	A	1260	1219	2.72
18	A	1249	1208	0.03
19	A	1171	1132	1.89
20	A	1122	1085	1.94
21	A	1033	1000	3.15
22	A	1008	975	3.17
23	A	984	952	2.64
24	A	959	928	3.19
25	A	912	882	8.92
26	A	894	865	40.54
27	A	852	824	0.24
28	A	844	817	15.65
29	A	792	766	5.92
30	A	782	756	1.07
31	A	677	655	12.04
32	A	631	611	0.78
33	A	519	502	15.91
34	A	362	350	0.77
35	A	297	287	1.70
36	A	43	41	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.102	-1.193	0.001
H2	-0.074	-1.819	-0.874
H3	-0.073	-1.817	0.877
C4	1.536	-0.601	-0.001
H5	2.112	-0.913	-0.876
H6	2.114	-0.914	0.873
C7	-2.171	-0.018	-0.000
H8	-2.753	0.894	-0.001
H9	-2.725	-0.948	-0.001
C10	-0.838	0.008	0.000
C11	1.307	0.888	-0.000
H12	2.121	1.600	-0.000
C13	0.009	1.202	0.000
H14	-0.395	2.205	0.001

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.0899	1.0899	1.5519	2.2106	2.2107	2.5588	3.5367	2.8373	1.5249	2.4045	3.4465	2.3970	3.4340
H2	1.0899		1.7517	2.1995	2.3657	2.9423	2.8992	3.9119	2.9240	2.1645	3.1614	4.1555	3.1460	4.1300
H3	1.0899	1.7517		2.1993	2.9430	2.3655	2.8999	3.9122	2.9257	2.1643	3.1601	4.1540	3.1447	4.1285
C4	1.5519	2.1995	2.1993		1.0927	1.0927	3.7536	4.5431	4.2756	2.4512	1.5065	2.2776	2.3633	3.4070
H5	2.2106	2.3657	2.9430	1.0927		1.7486	4.4626	5.2635	4.9155	3.2119	2.1582	2.6614	3.1086	4.0961
H6	2.2107	2.9423	2.3655	1.0927	1.7486		4.4641	5.2651	4.9171	3.2130	2.1583	2.6611	3.1093	4.0968
C7	2.5588	2.8992	2.8999	3.7536	4.4626	4.4641		1.0822	1.0822	1.3340	3.5946	4.5876	2.4991	2.8455
H8	3.5367	3.9119	3.9122	4.5431	5.2635	5.2651	1.0822		1.8426	2.1107	4.0605	4.9255	2.7799	2.6978
H9	2.8373	2.9240	2.9257	4.2756	4.9155	4.9171	1.0822	1.8426		2.1157	4.4304	5.4753	3.4787	3.9203
C10	1.5249	2.1645	2.1643	2.4512	3.2119	3.2130	1.3340	2.1107	2.1157		2.3181	3.3600	1.4641	2.2408
C11	2.4045	3.1614	3.1601	1.5065	2.1582	2.1583	3.5946	4.0605	4.4304	2.3181		1.0818	1.3353	2.1526
H12	3.4465	4.1555	4.1540	2.2776	2.6614	2.6611	4.5876	4.9255	5.4753	3.3600	1.0818		2.1490	2.5883
C13	2.3970	3.1460	3.1447	2.3633	3.1086	3.1093	2.4991	2.7799	3.4787	1.4641	1.3353	2.1490		1.0813
H14	3.4340	4.1300	4.1285	3.4070	4.0961	4.0968	2.8455	2.6978	3.9203	2.2408	2.1526	2.5883	1.0813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.251	C1	C4	H6	112.255
C1	C4	C11	103.649	C1	C10	C7	126.900
C1	C10	C13	106.616	H2	C1	H3	106.956
H2	C1	C4	111.532	H2	C1	C10	110.648
H3	C1	C4	111.513	H3	C1	C10	110.630
C4	C1	C10	105.625	C4	C11	H12	122.426
C4	C11	C13	112.388	H5	C4	H6	106.280
H5	C4	C11	111.262	H6	C4	C11	111.272
C7	C10	C13	126.484	H8	C7	H9	116.710
H8	C7	C10	121.398	H9	C7	C10	121.891
C10	C13	C11	111.723	C10	C13	H14	122.663
C11	C13	H14	125.614	H12	C11	C13	125.186

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

using model chemistry: B3LYPultrafine/aug-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	-0.351
2	H	0.145
3	H	0.146
4	C	-0.153
5	H	0.179
6	H	0.179
7	C	-1.101
8	H	0.252
9	H	0.206
10	C	1.139
11	C	-0.634
12	H	0.398
13	C	-0.684
14	H	0.278

	x	y	z	Total
	0.849	-0.252	0.000	0.885
CHELPG
AIM
ESP

	x	y	z
x	15.606	0.116	0.000
y	0.116	10.284	0.000
z	0.000	0.000	7.646

<r²>	153.102
(<r²>)^1/2	12.373

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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